Docstoc

Prosim Batch User guide

Document Sample
Prosim Batch User guide Powered By Docstoc
					                                         ProSim Batch
     _______________________________________________________________________________




                       ProSim Batch
                             Batch Chemical Reactors
                             and Distillation Columns
                                    Simulator




                           USER'S GUIDE



                                                                                     132, route d'Espagne
                                                                                    F-31100 TOULOUSE
                                                                                                FRANCE
                                                                               Tél : + 33 (0)5 62 87 11 30
                                                                               Fax : + 33 (0)5 62 87 11 39
                                                                            E-Mail : info-sup@prosim.net



                                                 Version 5.0

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch
     _______________________________________________________________________________




                                        Table of contents



          Chapter 1 : Generalities


          Chapter 2 : Components and Thermodynamics


          Chapter 3 : Column


          Chapter 4 : Reactor


          Chapter 5 : Identification of kinetic parameters


          Chapter 6 : Technological characteristics


          Appendix : List of pure components in the Standard database




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                       Generalities - 1
      _______________________________________________________________________________




                                                                    Chapter 1

                                                                 Generalities


     1. Introduction ......................................................................................................................................2

     2. Generalities.......................................................................................................................................3

         2.1. Run the software.......................................................................................................................3

         2.2. Quit the software ......................................................................................................................3

         2.3. Modelization and simulation ....................................................................................................4

         2.4. Capture, modification of a data input field...............................................................................4

         2.5. Prosim Batch main window......................................................................................................5

             2.5.1. The tool's bar....................................................................................................................6

                  2.5.1.1. File management .......................................................................................................6

                  2.5.1.2. Mode .........................................................................................................................8

                  2.5.1.3. Language ...................................................................................................................8

                  2.5.1.4. Tools..........................................................................................................................8

                  2.5.1.5. Units ........................................................................................................................10

             2.5.2. Speed buttons ..................................................................................................................11

             2.5.3. The button's bar...............................................................................................................11

             2.5.4. Summary.........................................................................................................................13




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                       Generalities - 2
      _______________________________________________________________________________


     1. Introduction

     Welcome to ProSim Batch.

     This software will allow you to model and to simulate the distillation columns and/or the chemical
     reactors functioning discontinuously (batch) or continuous.

     The general concepts on which the system is based are given in chapter 1.

     Chapters 2, 3 and 4 will then be the more used chapters ; they describe capabilities concerning
     components, thermodynamic models (chapter 2), distillation (chapter 3) and reaction (chapter 4)
     purposes.

     In chapter 5 is described the kinetic fitting mode of ProSim Batch, which allows to identify kinetic
     parameters from experimental data.

     Technological characteristics (heating or cooling system, mixers, condensers) available are
     described in Chapter 6.

     The list of components available in the Standard database is given in Appendix 1.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                       Generalities - 3
      _______________________________________________________________________________



     2. Generalities

     ProSim Batch actually contains two distinct software :

            BatchColumn for the simulation of batch distillation columns
            BatchReactor for the simulation of batch chemical reactors and the identification of kinetic
            parameters from experimental reports.

     These three distinct using modes.
     Column mode
     Reactor mode
     Kinetic fitting mode

     As far as the right of use is concerned, three cases can be considered :
           • if you have acquired a BatchColumn license : only the Column mode is fully accessible.
              The transition to the Reactor and/or Kinetic fitting mode is always possible but the
              calculation cannot be performed.
           • if you have acquired a BatchReactor license : the Reactor and Kinetic fitting modes are
              fully accessible. The transition to the Column mode is always possible but the calculation
              cannot be performed.
           • if you have acquired a BatchColumn and BatchReactor license : the three modes are fully
              accessible.


        2.1. Run the software

     After having installed ProSim Batch, run the software as indicated below :

     Windows 3.1, 3.11 : from the program manager, double-click on the ProSim SA Software program
     group, then double-click on the ProSim Batch icon.

     Windows 95 : choose ProSim in the Programs menu of the Start-up menu bar, then choose ProSim
     Batch.


        2.2. Quit the software

     Before quitting ProSim Batch, save the file and give it a name (.bch extension in column mode, .rea
     extension in reactor mode, .cin extension in kinetic fitting mode)

     To quit the software, select Quit in the Files menu.

                 Do not use the menus and system icons located on the title bar of the windows in
                 order to close the latter, your modifications would not be saved.
     Caution



www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                       Generalities - 4
      _______________________________________________________________________________


        2.3. Modeling and simulation

     The modeling of an industrial reactor and/or distillation column requires the knowledge of :
          • the components of the system studied
          • the evolution of the properties and phase equilibria if they are applied
          • the reaction pattern and the kinetic parameters of the reaction(s) studied (for a reactor or a
            reactive column)
          • the geometric characteristics of the equipment to be modeled
          • the operating conditions


     All these parameters are represented by specific buttons in ProSim Batch which provides a logical
     order of data input by activating the different buttons as the capture is being carried out. These
     buttons are located on the right side of ProSim Batch main window and make up the button's bar.


        2.4. Capture, modification of a data input field

     Generally speaking, during the input or the modification of a field in ProSim Batch, you have to
     position the cursor on the left side of the data input field and to use the Ctrl K command on the
     keyboard of your computer. This action erases the contents of the field and makes it available for
     the capture of a new value.

     It is also possible to place the cursor on the right side of the data input field and to delete the
     contents of the field by using the "backspace" key of your computer.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                       Generalities - 5
      _______________________________________________________________________________



        2.5. Prosim Batch main window

     When you run ProSim Batch, the window represented below is displayed :



                                                                                          Active mode




                                                      Tools bar




                                                                                          Button's bar




     The active buttons are made conspicuous by texts in black. All the buttons, menus, commands in
     gray tone are inactive.

     The basic window is divided in two main parts :
          • The tool's bar : horizontal, at the top of the window
          • The button's bar : vertical on the right side of the window.


     The tool's bar allows to configure ProSim Batch work environment : files, units, modes, language,...

     The button's bar allows to enter the data of a new file or to modify them in an existing file.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                       Generalities - 6
      _______________________________________________________________________________



             2.5.1. The tool's bar

     ProSim Batch tool's bar is composed of pulldown menus and of speed buttons which are connected
     to these menus.

                                                                                       Access to different
                                 Choice of the using                                   utilities
      File                       mode                                                                              Unit management
      management




                                                             Choice of the language used
                                                                                                 On-line help
                                                             (English, French or German)


                   2.5.1.1. File management

     The file management under ProSim Batch is a WINDOWS type mainstream management. Select
     the Files menu to obtain the list of available choices.

     New : allows to create a new simulation file.

     Open : allows to have access to some existing files.

     Save : allows to store all the data of the file being processed.

     Save as : allows to store your file under another name and/or
     another directory.

     Delete: allows to delete an existing file.

     Close : to close a file being used. If this file has not been modified, it will be closed in the same way
     than for its last storing. Otherwise, the software displays the following window :



                                                                     Validate the modifications made in the file
                                                                     Cancel the closing of the file
                                                                     Ignore the modifications made in the file



     Quit : this command allows to quit ProSim Batch software. If a file is being used, it will be
     automatically closed when you quit the software. If some modifications have been added and have
     not been saved, the software will display the above window.

     The Open, Save, Save as and Delete choices entail the opening of the following window (ASK
     FILE).


www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                       ProSim Batch                       Generalities - 7
        _______________________________________________________________________________




 ProSim Batch automatically fixes the file
 prefix according to the active mode
 .bch in Column mode
 .rea in Reactor mode
 .cin in Kinetic fitting mode                                             Current directory




                  Existing directories                                       Existing files in the
                  under the current                                          current directory
                  directory


                                                                         File selected or data input area of the
                                                                        name of the new file




      Opening and deletion of a file :
      These two operations require a search of files on the hard diskof your computer.
      To have access to the different directories of the hard disk, click upon ".." in the "Directories" box
      of the ASK FILE window. All the existing directories then appear. Use the left scroller to move and
      click on the directory required. The files including the extension described in Filter are then
      displayed in the "Files" right box. Use the right scroller so as to select the file to be opened or to be
      deleted. Click once on the name of this file. The name of the file then appears at the bottom of the
      window, in the "Selection" part. Confirm the choice by clicking on OK.

      Save, save as :
      These two operations require the capture of a name for the current file.
      Place the cursor on the directory required. To have access to the different directories of the hard
      disk, click upon ".." in the "Directories" box of the ASK FILE window. All the existing directories
      then appear. Once positioned in the right directory, click on the "Selection" part, on the right side of
      the name of the directory selected and enter the name of the file (8 characters as a maximum).
      Confirm the choice by clicking on OK.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                       Generalities - 8
      _______________________________________________________________________________


                   2.5.1.2. Mode

                                                                                             Active




     ProSim Batch software includes three different modes. The Column mode for the simulation of
     distillation columns functioning discontinuously, the Reactor mode for the simulation of batch
     chemical reactors and the Kinetic fitting mode for the identification of the kinetic parameters of a
     given reaction.

                 The three modes of ProSim Batch can be accessed but the calculation can only be
                 performed if you have acquired the corresponding licenses.
     Caution

     In order to activate one of these three modes, use the Mode menu or the speed button in the tool's
     bar.

     The active mode is made conspicuous on the right side at the top of ProSim Batch main window.
     The transition from one mode to another can only be done when all the simulation files have been
     closed. Otherwise, ProSim Batch automatically closes the opened files and proposes a backup if the
     files have been modified.


                   2.5.1.3. Language

     This menu allows to switch from the French version to the English or German one.

     The conversion only concerns the ProSim Batch different windows and not the captures performed
     in the software fields.

     During the storing of a file, the language is allocated to the latter. In practical terms, if a file has
     been stored in English, it will be reopened in the same language.

     The units used in ProSim Batch do not depend on the language and are managed separately (see
     Units menu).


                   2.5.1.4. Tools

     Click on the Tools menu to have access to :

     The Component Plus software. This program allows to manage the private file of components, thus
     completing the existing Standard database (see chapter 2).

     The Edit configurable text editor, set by default under the MS-DOS operating system.



www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                       Generalities - 9
      _______________________________________________________________________________


     To the gateway between versions (Convert a 1.x file). This function is only useful to the ProSim
     Batch version 1 users. All the files of data created using the version 1 must be converted through
     the gateway before being used in the version 2.

     Click on Tools, then select Convert a 1.x file .The following window is displayed :

                                                           2
                                                                  Select the type of files to be converted, then   3
                                                                 select your files



                                                           1
                                                               Choose your
                                                               language




     The old files are automatically kept in the initial
     directory, with the following extensions :
     .BC1 for the files of the Column mode
     .RE1 for the files of the Reactor mode
     .CI1 for the files of the Kinetic fitting mode




                    In order to save time and avoid errors, convert all the files at a precise moment
                    rather than case by case.
          Tip




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                      Generalities - 10
      _______________________________________________________________________________


                  2.5.1.5. Units

     Select Units to obtain the following window :




     Three systems of units have been predefined : S.I (international system), English, ProSim (usual
     French system).

     The selection of one of these systems allows to display the units defined in this system during their
     capture in the software and for all the values to be entered. For instance, using the Prosim system,
     the default pressure unit is the Atmosphere rather than with the S.I. system, the default pressure unit
     is the Pascal.

     It is also possible to create your own predefined system. With this aim in view, select the system of
     units which will be used as a basis for the personalized system. On the left side of the window, the
     units corresponding to the system selected are displayed. Use the scroller to select the value to be
     modified, then click upon this value.




                                                                    Example of unit modification for
                                                                    the pressure




     Choose the unit to be allocated to the value selected.



                    Before beginning the capture of a simulation file, correctly define the system of
                    units. This operation allows to save a lot of time.
          Tip


www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                      Generalities - 11
      _______________________________________________________________________________


     The choice of a predefined system does not subsequently prevent the modification of the unit for a
     value entered. Simply click on the unit button and select the unit required in the proposed list.


            2.5.2. Speed buttons

     Some speed buttons are available in the ProSim Batch tool bar. They allow to quickly have access to
     the most frequently used functions.

     The speed buttons on the left side of the main window concern the management of files.

     The blue color around these buttons allows to determine the available functions .

     The speed buttons on the right side concern the operating modes of the software.

     The red color around these buttons allows to determine the available modes.

     The different speed buttons are the following :

                       To create a new file

                       To open an existing file

                       To store the current file

                       To close the current file

                       To quit ProSim Batch

                       To switch to Column mode

                       To switch to Reactor mode

                       To switch to Kinetic fitting mode

                       To access the on-line help



            2.5.3. The button's bar

     The button's bar includes 10 different buttons.

     When creating a new file, buttons are activated one by one, allowing a data input logical order.

     When opening an existing file, ProSim Batch displays in black tone buttons for which informations
     has been provided by the user when quitting the software.


www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                      Generalities - 12
      _______________________________________________________________________________



     The different buttons are the following :


     Description of the simulation (date, author, equipment,...)


     Components of studied system


     Evaluation of thermodynamic properties and fluid phase equilibria


     Characterics of the column to be modelized (only in Column mode)


     Characterics of the reactor to be modelized (only in Reactor mode)


     Description of involved chemical reactions


     Description of experimental data (only in Kinetic fitting mode)


     Modification of numerical parameters


     Operating conditions


     Run calculations




     Accessible buttons depend on the active mode.

     Buttons Summary, Components, Chemical Reactions, Options and Run are common whatever the
     active mode.

     Buttons Thermodynamic and Operating Steps are common to the Column and Reactor mode.
     The Column button is dedicated to the Column mode.
     The Reactor button is dedicated to the Reactor mode.
     The Experimental Data button is dedicated to the Kinetic Fitting mode.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                      Generalities - 13
      _______________________________________________________________________________



              2.5.4. Summary

     The button Summary, in the button's bar, becomes active when a new file is opened or when
     opening an existing file. Click on Summary to obtain the following window :


                                                                     Place the cursor in the first input field
                                                                     (date), enter the date then use "Return" to
                                                                     switch to the next input field.


                                                                      Describe your simulation.
                                                                      Example : esterification in the reactor N°1.




     No specific format is requested but grammatical accents and punctuation are not advised.

     When entering the content, use the "Return" key of your computer to switch from one line to
     another or place the cursor at the beginning of the next line.
     The text written in the context will be printed at the beginning of the results file and at the top of the
     screen during the calculation.



                It is not compulsory to fill the input fields of the Summary button but it is advised to
                do it for a good classification of all your calculations.
        Tip




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                   ProSim Batch            Components and Thermodynamics
        _______________________________________________________________________________




                                                                     Chapter 2

                                       Components and Thermodynamics



       1. Components ..................................................................................................................................... 1

           1.1. Databases.................................................................................................................................. 1

           1.2. Selection of components .......................................................................................................... 1

           1.3. Deletion of components ........................................................................................................... 4

           1.4. Replace, move, rename a component ....................................................................................... 4

           1.5. Display the physicochemical properties of a component ......................................................... 5

           1.6. Addition of components in the Private database ...................................................................... 5

       2. Thermodynamic ............................................................................................................................... 6

           2.1. Choice of a thermodynamic model........................................................................................... 6

           2.2. Deletion of a model .................................................................................................................. 7

           2.3. Definition of a thermodynamic model ..................................................................................... 7

           2.4. Binary interaction parameters................................................................................................. 11

           2.5. Necessary pure components properties .................................................................................. 12

           2.6. Specific thermodynamic models ............................................................................................ 17

               2.6.1. ENGELS model .............................................................................................................. 17

               2.6.2. Water-hydrocarbon mixtures (not available in the current version of ProSim Plus)...... 19

               2.6.3. Pure Water ...................................................................................................................... 19

               2.6.4. Association in vapor phase model .................................................................................. 20

               2.6.5. Model Mhv2 ................................................................................................................... 21

               2.6.6. 3-phase Liquid-Liquid-Vapor model .............................................................................. 24

               2.6.7. Thermodynamic models applied to electrolyte solutions ............................................... 26

          2.6.7.1. EMail:cadserv21@hotmail.com
www.cadfamily.com Introduction............................................................................................................. 26
The document is for study only,if tort to your rights,please inform us,we will delete
                                ProSim Batch            Components and Thermodynamics
     _______________________________________________________________________________


                2.6.7.2. Some definitions ..................................................................................................... 26

                2.6.7.3. Mixed solvents UNIQUAC electrolytes (UQMS) .................................................. 29

                2.6.7.4. Sour Water UNIQUAC electrolytes (UQSW) ........................................................ 31

                2.6.7.5. Sour Water model ................................................................................................... 33

                2.6.7.6. ULPDHS ................................................................................................................. 35

        2.7. Introduction of bulk properties............................................................................................... 40




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                       ProSim Batch              Components and Thermodynamics - 1
      ___________________________________________________________________


     1. Components

        1.1. Databases

     Three databases of pure components are delivered with ProSim Batch : OldStandard, Standard and
     Private.

     The OldStandard database corresponds to the previous BQDB database. It has been maintain to
     allow files which contains components from BQDB to be opened without difficulties.

     The Standard database contains 1 508 components (list in Appendix 1) and cannot be modified. It
     contains the main components of standard organic chemistry.

     The Private database is delivered empty and is to be filled-in by the user, thanks to the Component
     Plus software, delivered with ProSim Batch (to run the software, see Addition of components in the
     Private database in this chapter). This database thus allows to carry out some simulations even when
     the components included in the process do not appear in any database. This possibility obviously
     requires the full knowledge of the properties of your pure components. If this is not the case, some
     specific software allow either to appraise the properties from the chemical formula of the
     component or to regress some experimental data in order to obtain the properties of pure
     components (ProPhy Plus). For any further information about these software, contact our
     commercial service.

     Each database contains physicochemical properties which represent each component (cf Component
     Plus user guide to have more details).


        1.2. Selection of components

     The Components button becomes active when a new file or an existing file is opened.

     In order to define the components included in the process, click on the Components button, in the
     main ProSim Batch window.

     The COMPONENTS window is displayed :




                                                                           No component has been defined (new file).
                                                                           During the reuse of an existing file within
                                                                           which some components have been defined, the
                                                                           list of components can be found here




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                       ProSim Batch                Components and Thermodynamics - 2
      ___________________________________________________________________


     Click on Add New. The following window allows to search the components required in the different
     databases.

     Several search criteria allow to quickly find the component(s) in the database selected.




                                                                                   Choose your database




                                                                                  Define the search criterion




    Choose your database, then select one of the search criteria among the following :
         • "by its identification number" : each of the components stored in the OldStandard, Standard
            and Private databases has an identification number . To obtain this number see the list
            given in Appendix or select the database and tick the "all the components" criterion. All the
            components of the database are then displayed in alphabetical order of chemical formula.
            Select the component required and memorize its identification number to save time during
            a new session involving this component. The identification numbers in the Private database
            are determined by the user during the addition of a component in this database (see 1.6 of
            this chapter).
         • "by its CAS number": enter the Chemical Abstract Registry Number by using the "tab" key
            of the computer to switch from one field to another.
         • "by its chemical formula" : using "tab" keys, tape the chemical formula of the component
            required, respecting the chemical list of symbols .
         • ProSim Batch does not sum up the chemical elements, which implies for the Ethanol for
            example to enter C2H6O and not C2H5OH.
         • "by the following criteria" : you have access to the following choices :
            ∗ "chemical family" : click on the scroller to move about in the list of chemical families
               available then select the family required. If you only give this search criteria to ProSim
               Batch, the list of components of the family selected will be displayed on screen.
            ∗ "bubble temperature" : specify the boiling temperature of the component being searched
               (ProSim Batch performs a search at more or less 1°C or 1K)
            ∗ "molar weight": specify the molar weight of the component required.
            ∗ (ProSim Batch performs a search at more or less 1g)
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                      ProSim Batch                    Components and Thermodynamics - 3
       ___________________________________________________________________


     Several of these criteria can be combined.
     For example, you can choose to search a component having a 125 °C boiling temperature and a 100
     g/mol molar weight in the N-Alkanes chemical family.

     Once the search criterion/ria have been determined, click on Start the search (or press the "Return"
     key of the keyboard).

     The component corresponding to the search criterion is then displayed.
     As it is shown below, the search criterion/ria can sometimes correspond to several components. If
     the search criterion is the n-Alkanes family for instance, several components are highly likely to
     correspond to this criterion.



                                                                                    List of components corresponding to
                                                                                    the criterion selected




                                                                                        Component selected




     When a list of components is proposed (several components correspond to the search criterion), use
     the scroller in order to select the interesting component in the list, click on the name of the
     component to be extracted. The latter is displayed in the right window. To validate the choice and
     actually extract the component, click on OK.

     To select several components, use the right button on the mouse.

     The list of components extracted from the database is then displayed in the COMPONENTS
     window.

                                                                                                                     Database from
                                                                                                                     which the
                                                                                                                     component has
                                                                                                                     been extracted


  Identification
  number of the
  component in
  the database




                                                     Name of the component in the
                                                     database



www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                        ProSim Batch                Components and Thermodynamics - 4
      ___________________________________________________________________


     The order of components may be important when entering the parameters of certain modules and,
     for this reason, will remain unchanged throughout the simulation process. The mixing of
     components from different databases is authorized however, for homogeneity reasons, it is not
     recommended.

        1.3. Deletion of components

     By deletion of components, we mean deletion of the component in the simulation file and not in the
     database.

     Place the cursor in the COMPONENTS window and click on the name of the component. The
     Delete button becomes active. Click on this button, a confirmation will be required.

     The component deleted can be involved in the initial load or in a feed flow for instance. During the
     deletion of a component, ProSim Batch scans all the fields linked to this component during the
     calculation. If the component deleted is involved in the initial load, the composition of the latter will
     be normalized during the calculation, taking into account the deletion.

     The deletion of a component in an existing file is nevertheless a "delicate" operation and it is highly
     recommended to previously analyze the possible repercussions of the deletion before processing it.



        1.4. Replace, move, rename a component

     When a component has been selected in the COMPONENTS window, the following buttons are
     activated :

     Substitute : allows to replace the component selected by another component. The screen permitting
     to search a component and to extract it from the database is redisplayed.

     Start again the extraction cycle of the component from the database (see selection of components).

     Move : allows to modify the order of components in the list. The order is important since it is used
     during the determination of the initial load for instance. In order to move a component slot, click
     upon the name of the component, then click on Move. Determine above which other component the
     component selected will be moved.


                  The first component of the list cannot be moved since the moving is performed from
                  the top.
      Caution

     Modify name : allows to modify the name of the component selected. Enter the new name and
     validate by clicking on OK. The new name will be used in all the input fields concerned and will
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                       ProSim Batch               Components and Thermodynamics - 5
      ___________________________________________________________________


     appear for the results. The modification of the name is only linked to the file being used, that is to
     say that the name stored in the database is not modified.



        1.5. Display the physicochemical properties of a component

     In the COMPONENTS window, select the component to be displayed and click on Edit the
     properties. The properties stored in the database concerning the component selected are then
     displayed. These properties cannot be modified. The number of pages of properties as well as the
     number of the current page are displayed on the right side at the top of the window.

     Use the Next page and Previous page buttons to access the properties required and Quit to stop the
     look-up and come back to the COMPONENTS window.


        1.6. Addition of components in the Private database

     In order to add a component in the Private database, click on Options in the main ProSim Batch
     window and run the Component Plus program. The way of using this program is very simple but, in
     case of any difficulty, you can refer to the instruction manual which has been delivered with ProSim
     Batch.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                        ProSim Batch               Components and Thermodynamics - 6
      ___________________________________________________________________


     2. Thermodynamic

     The Thermodynamic button is active during the opening of an existing file or, in the case of a file
     being entered, once one or several component(s) have been selected.

     The Thermodynamic button allows to select or to determine a thermodynamic model representing
     the behavior of the system studied within the equipment being modelized (Column or Reactor) in
     the most accurate way. A library of models is integrated in ProSim Batch and allows to cover a wide
     range of applications.



        2.1. Choice of a thermodynamic model

     To choose this model in ProSim Batch, click on Thermodynamic then on Add new thermodynamic
     model.

     Use the scroller to select a model, click on the name of the model, then on OK.




        List of models available




     The model selected appears in the current list of the THERMODYNAMIC window.

     The selection of a thermodynamic model suiting the studied system (components, operating
     conditions) is very important. It is meant to greatly affect the reliability of the calculations carried
     out. In order to facilitate your selection of a model, it is possible to use the thermodynamic assistant
     included in online help and, in case of doubt, to consult our assistance service.

     The differents models predefined in the library are the following :

     By equations of state :
           Soave, Redlich et Kwong (SRK)
           Peng, Robinson (PR)
           Lee, Kesler, Plöcker (LKP)
           Benedict, Webb, Rubbin, Starling modified (BWRS)




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                      ProSim Batch               Components and Thermodynamics - 7
      ___________________________________________________________________


     By activity coefficients :
            Wilson
            Wilson compatible DECHEMA
            IDEAL
            NRTL
            UNIQUAC
            UNIFAC

     Specific models :
            Engels
            Pure water
            UNIQUAC électrolytes (M2QUAC)
            MHV2
            Sour Water


        2.2. Deletion of a model

     That is to say the deletion of a model which has been previously chosen and not the deletion of a
     model in ProSim Batch model library (this operation is impossible).
     To delete the model in the current list, click on the name of the model in the current list of the
     THERMODYNAMIC window, then on Delete a thermodynamic model. A warning is displayed :
     confirm or cancel the choice.



        2.3. Definition of a thermodynamic model

     This function allows to define your own thermodynamic model, from an existing model. To have
     access to this function, add the User thermodynamic model (Add new thermodynamic model), give
     it a name, then define the existing model which will be used as a basis for the new one. The name of
     the model is included in the current list. Click upon the name of your model then on
     Thermodynamic Profile. The following window is displayed :



                                                                             Description of the thermodynamic profile
                                                                             of the model selected




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                      ProSim Batch               Components and Thermodynamics - 8
      ___________________________________________________________________


     Modify the laws used in the model which was used as a basis to define the thermodynamic profile of
     your own model. Click on the property to be modified then, select a new law in the proposed list,
     then Validate.

                 The modification of the thermodynamic profile is only possible if the User
                 thermodynamic model has been selected
      Caution

     A thermodynamic profile is defined by a set of codes specifying the calculation methods selected.
     Current options are listed in the table below.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                        ProSim Batch             Components and Thermodynamics - 9
      ___________________________________________________________________


                                  Code's definition for thermodynamic models

          Model option                Available models
          Mixing rules for cubic      0 : Standard
          equation of state           1 : MHV2
                                      2 : MHV1
                                      3 : PSRK
                                      Ideal gas
          Equation of state
                                      SOAVE-REDLICH-KWONG
                                      PENG-ROBINSON
                                      LEE-KESLER-PLOCKER
                                      REDLICH-KWONG
                                      BENEDICT-WEBB-RUBBIN-STARLING
                                      ASSOCIATION
                                      NAKAMURA
          Activity coefficients       Ideal
                                      MARGULES
                                      WILSON Dechema
                                      SCATCHARD-HILDEBRAND
                                      WILSON
                                      NRTL
                                      UNIQUAC
                                      MQUAC (UNIQUAC modifié)
                                      NRT6
                                      UNIFAC
                                      UNIFAC LARSEN
                                      M2QUAC
                                      NRTL liquid-liquid-vapor
                                      UNIQUAC liquid-liquid-vapor
                                      UNIFAC liquid-liquid-vapor
                                      M2QUAC liquid-liquid-vapor

          Thermodynamic model         Equation of state Ki = ΦiL/ΦiV
                                      Gamma-phi approach Ki = γi Fi0L/ΦiV P

          Liquid density              RACKETT
                                      GUNN-YAMADA
                                      SOAVE-REDLICH-KWONG
                                      PENG-ROBINSON
                                      LEE-KESLER-PLOCKER
                                      REDLICH-KWONG
                                      BENEDIC-WEBB-RUBBIN-STARLING




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch              Components and Thermodynamics - 10
      ___________________________________________________________________


          Standard state pure      fi0L = Φi0V.Pi0(standard)
          liquid fugacity          fi0L = Φi0V.Pi0.( POYNTING factor)
                                   CHAO-SEADER
                                   fi0L = Pi0 (vapor pressure)
                                   CHAO-SEADER modified GRAYSON-STREED
                                   ENGELS
                                   Henry's constant with Poynting factor
                                    0              : enthalpies and Ki calculation with standard models
          User thermodynamic
                                    1, 2, ..., 9 : enthalpies calculation with user model
                                   10, 20, ..., 90 : Ki calculation with user model
                                   11, 22, ..., 99 : enthalpies and Ki calculation with user model
          Transport properties     Empirical methods
                                   ELY-HANLEY model

          Enthalpy calculation     Enthalpy basis : H= 0 ideal gas state, 25°C, 1 atm and liquid enthalpy
                                   calculation with liquid specific heat
                                   Enthalpy basis : H= 0 in liquid state at 25°C
                                   Enthalpy basis : H= 0 ideal gas state, 25°C, 1 atm and residual
                                   enthalpy calculation by LKP model
                                   Enthalpy basis : H= 0 ideal gas state, 25°C, 1 atm and liquid enthalpy
                                   calculation with heat of vaporization of each component
                                   Enthalpy basis : H = ∆H 0 ideal gas state, 25°C, 1 atm
                                                           f




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                      ProSim Batch             Components and Thermodynamics - 11
      ___________________________________________________________________


        2.4. Binary interaction parameters.

     Some thermodynamic models require the introduction of binary interaction parameters. These
     parameters are used to determine the mixing rules of the following equations of state : Soave-
     Redlich and Kwong (SRK model) and Peng-Robinson (PR model) ; they allow to obtain a better
     prediction of the liquid-vapor equilibria. They are also useful for the calculation of activity
     coefficients in the WILSON, NRTL, NRTL6, UNIQUAC, MQUAC and MARGULES models.
     To enter these parameters, click on the thermodynamic model. The Binary interaction parameters
     button becomes active. Click on this button. The following window is displayed:




                                                                  To enter the binary interaction parameters, click on the
                                                                  binary system to enter the corresponding coefficients.
                                                                  The cursor positions itself on the Kij box.
                                                                  Enter the value of the coefficient then validate by using.
                                                                  The cursor positions itself on the second "Return" field,
                                                                  enter the second coefficient.
                                                                  When the capture is finished for a binary system (system
                                                                  of two components), click on Record.
                                                                  The cursor then positions itself on the following binary
                                                                  system.
                                                                  Carry on in such a way till the capture of all the
                                                                  coefficients is completed, for all the binary systems.




                 According to the thermodynamic model selected, the number of parameters can vary.
                 For a combination of components given for instance, the NRTL model requires three
      Caution    binary interaction parameters when the NRTL6 model requires 6 of these parameters
                 Be careful of the order of components in the determination of the binary system.
                 The combinations of components are listed in both ways so that the user does not
                 have to reverse the parameters during the capture.
                 Example : for a mixture including two components and for the input of the binary
                 interaction parameters, the software provides the possibility of entering the
      Caution    component1-component2         combination     and     the     component2-component1
                 combination. If an input of parameters is carried out for the component1-component2
                 combination, these parameters will be redisplayed, but in the reversed order for the
                 component2-component1 combination.

     Once the input is finished, the Edit the parameters button allows to display the binary interaction
     parameters which have been entered. In order to obtain this list, click on the thermodynamic model,
     then on Edit the parameters.


www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                      ProSim Batch                  Components and Thermodynamics - 12
      ___________________________________________________________________


        2.5. Necessary pure components properties


        Model options                        Mixture properties                   Pure component properties
Mixing rules
 Standard                    Binary interaction coefficient : kij                              /
 MHV2                                                                                          /
 MHV1                        Depending on selected activity coefficient model                  /
 PSRK                        Depending on selected activity coefficient model                  /
Equation of state
 Ideal gas                                            /                                        /
 SRK                         Depending on selected mixing rule                             Tc, Pc, ω
 PR                          Depending on selected mixing rule                             Tc, Pc, ω
 LKP                         Binary interaction coefficient : kij                          Tc, Pc, ω
 RK                          Binary interaction coefficient : kij                          Tc, Pc, ω
 BWRS                        Binary interaction coefficient : kij                          Tc, Pc, ω
 ASSOCIATION                                          /                           Dimerization constant (A, B)
Activity coefficient
 Ideal                                                /                                        /
 Margules                    Binary interaction coefficient : Aij, Aji
 Wilson compatible Dechema   Binary interaction coefficient : Aij, Aji           Liquid molar volume 25°C
 Scatchard-Hildebrand                                 /                          Liquid molar volume
                                                                                 Solubility parameter
 WILSON                      Binary interaction coefficient : Λij, Λji                          /
 NRTL                        Binary interaction coefficient : Aij, Aji, αij                     /
 UNIQUAC                     Binary interaction coefficient : Aij, Aji           Van der Waals area and
                                                                                 volume
 MQUAC (modified             Binary interaction coefficient : Aij, Aji           Van der Waals area, volume
 Uniquac)                                                                        and modified volume
 UNIFAC                                               /                          Sub-group decomposition
 UNIFAC Larsen                                        /                          Sub-group decomposition
 M2QUAC                      Binary interaction coefficient : Aij, Aji           Van der Waals area and
                                                                                 volume
 NRTL LLV                    See NRTL
 UNIQUAC LLV                 See UNIQUAC
 UNIFAC LLV                  See UNIFAC
 M2QUAC LLV                  See M2QUAC




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                       ProSim Batch             Components and Thermodynamics - 13
      ___________________________________________________________________



Thermodynamic model and
enthalpy calculation
Equation of state approach:
Enthalpy basis : H = 0 ideal   Depending on equation of state selected model   Ideal gas specific heat et Tc,
gas state, 25°C, 1 atm                                                         Pc, ω
Enthalpy basis : H= 0 liquid                        Idem                                    Idem
state, 25°C, 1 atm
Enthalpy basis : H=0 ideal                          Idem                                    Idem
gas state, 25°C 1 atm,
residual enthalpies
calculation by LKP
Idem 1er case but enthalpies                       Not active                            Not active
calculation from pure
components enthalpies of
vaporization
Enthalpy basis : H = ∆H 0 f
                                                      Idem                     Idem + ∆ H 0 298
                                                                                          f
pour Etat gaz parfait, 25°C, 1
atm
Classical approach
Enthalpy basis : H = 0 ideal Depending on equation of state selected model     Ideal gas specific heat
gas state, 25°C, 1 atm         for the gas phase and actvivity coefficient     Enthalpy of vaporization
                               selected model for the liquid phase             Liquid specific heat
Enthalpy basis : H= 0 liquid                          Idem                     Ideal gas specific heat
state, 25°C, 1 atm                                                             Enthalpy of vaporization
                                                                               Liquid specific heat
Idem 1er case but enthalpies                        Idem                       Ideal gas specific heat + Tc,
calculation by LKP                                                             Pc, ω
Idem 1er case enthalpies                            Idem                       Ideal gas specific heat
calculation from pure                                                          Enthalpy of vaporization
components enthalpies of
vaporization
Enthalpy basis : H = ∆H 0                           Idem                       Ideal gas specific heat
                           f
ideal gas state, 25°C, 1 atm                                                   Enthalpy of vaporization
                                                                               Liquid specific heat
                                                                               H = ∆H 0 (298)
                                                                                      f

Liquid density
 Rackett                                              /                                Liquid density
 Gunn - Yamada                                        /                                Liquid density
 SRK                                                  /                                  Tc, Pc, ω
 PR                                                   /                                  Tc, Pc, ω
 RK                                                   /                                  Tc, Pc, ω
 BWRS                                                 /                                  Tc, Pc, ω




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch              Components and Thermodynamics - 14
      ___________________________________________________________________



Standard state pure
liquid fugacity
  f iOL = φ OV PiO                                   /                       Vapor pressure and equation
            i
                                                                             of state for the gas phase
 f iOL = φ OV PiO Poynting
           i
 CHAO - SEADER                                       /                       Idem + Liquid density
 f iOL = PiO                                         /                       Vapor pressure
 ENGELS                                  Henry's constant in water                          /
 SOURWATER                               Henry's constant in water                          /




User thermodynamic                                   /                                      /
Transport properties
 Ely - Hanley                                        /                       Tc, Pc, ω + Ideal gas specific
                                                                             heat
 Classical methods                                   /                       Liquid and gas viscosity and
                                                                             liquid and gas thermal
                                                                             conductivity




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                             ProSim Batch                  Components and Thermodynamics - 15
      ___________________________________________________________________


     For the activity coefficients models, the meaning of binary interaction coefficients is detailed
     hereunder:


                           Binary interaction
   Type of                                                                         Logarithmic expression
  equation                     parameters                                     of the activity coefficient: Ln( γi )

                             Λ ij = Λ0 + ΛT T
                                     ij   ij
                                                                                  m                 m
                                                                                                           x Λ
  WILSON                                                                      − Ln ∑ x jΛ ij + 1 − ∑ m k ki
                             Λ ji = Λ0ji + ΛT T                                             
                                                                                   j=1      
                                            ji                                                       k =1
                                                                                                          ∑ x jΛ kj
                                                                                                                       j=1


                                                                                  m                 m
                                                                                                           x Λ
  WILSON                                                                      − Ln ∑ x jΛ ij + 1 − ∑ m k ki
                                                                                            
                                                                                   j=1      
 DECHEMA              A ij = λ ij − λ ii = A 0 + A T T
                                             ij    ij
                                                                                                     k =1
                                                                                                          ∑ x jΛ kj
                                                                                                                       j=1
                      A ji = λ ji − λ jj =   A0
                                              ji   + AT T
                                                      ji         with :
                                                                                                     VjL       λ ij − λ ii 
                                                                                           Λ ij =        exp−              
                                                                                                     ViL       RT 

                                                                      m
                                                                                                                         m
                                                                                                                                     
                                                                     ∑τG       ij        ji x j                         ∑ τnjGnj xn 
                 Aij = gij − g jj = Aij + Aij ( T − 27315)
                                      0     T                                                       m       Gij x j
                                                       .             j=1
                                                                                                  +∑                τ − n=1         
                                                                          m                               m
                                                                                                                     ij    m
                                                                                                                                     
                 A ji = g ji − gii = A0 + AT T − 27315
                                      ji   ji      (.        )        ∑Gx
                                                                      l =1
                                                                                    li     l
                                                                                                   j=1
                                                                                                         ∑ Glj xl 
                                                                                                         l =1       
                                                                                                                           ∑ Glj xl 
                                                                                                                           l =1      
    NRTL
                        0     T
                αij = αij + αij T                                with :
                                                                                                  g ij − g jj
                                                                                     τ ij =
                                                                                              RT
                                                                                    Gij = exp(-αij.τij)
                                                                                    τii = τjj = 0
                                                                                    Gii = Gjj = 1




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch           Components and Thermodynamics - 16
      ___________________________________________________________________



                                                        Ln γ C + Ln γ R
                                                             i        i
                                                                   φ Z        θ         φ
                                                        Ln γ C = Ln i + q i Ln i + l i − i ∑ x jl j
                                                             i
                                                                    xi 2      φi        xi j
                                                                                                        
                                                                                                        
                                                                                m         n     θ jτ ij 
                                                        Ln γ R = q i  l − Ln∑ θ jτ ji − ∑ n
                                                             i                                           
 UNIQUAC             A ij = u ij − u jj = A 0 + A T T                
                                            ij    ij
                                                                     
                                                                                j=1       j=1
                                                                                              ∑ θ jτkj  
     and
                     A ji = u ji − u ii = A 0 + A T T                                        k =1       
                                            ji    ji
                                                             Z
                                                        l i = ( ri − q i ) − ( ri − 1)
  MQUAC
                                                                                         Z = 10
                                                             2
                                                               qx                      rx
                                                        θi = n i i              φi = n i i
                                                              ∑     q jx j            ∑     rjx j
                                                              j=1                     j=1
                                                                     u ji − u ii 
                                                        τ ji = exp−              
                                                                     RT 

                                                                     ∂  ∆G         ∆G 
                                                        Ln γ i =               − 2    
                                                                    ∂ x i  RT      RT 
                                                                         c−2 c−1 c
                                                        ∆G c c 2
                                                          = ∑ ∑ xkxlAlk + ∑ ∑ ∑ xkxlxmA*klm
MARGULES                         Aij , Aji              RT k=1 l≠1        k=1 l≠1 m=l+1
                                                         *
                                                        Aklm = 0.5 Akl + Akm + Alk + Alm + Amk + Aml
                                                                     c            c           c−1   c
                                                         ∂  ∆G
                                                                     ∑2
                                                                                  ∑
                                                              = xkAlk +2xk xlAlk +
                                                        ∂xk  RT l≠1
                                                                                              ∑∑
                                                                                              xlxmA*
                                                                                                   klm
                                                                            l=1      l=1 m=l+1




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                                ProSim Batch            Components and Thermodynamics - 17
      ___________________________________________________________________


        2.6. Specific thermodynamic models

            2.6.1. ENGELS model

     The ENGELS model (1) has been specially designed for the calculation of phase equilibrium
     (liquid-vapor equilibrium) and of thermodynamic properties (entropy and enthalpy) of strong acids
     aqueous solutions.

     The modelisation of this kind of mixture proves to be particularly critical because the following
     physical phenomena have to be taken into account :
               - acid dissociation in the liquid phase ;
               - liquid-vapor equilibrium involving numerous azeotropes (water-HCl, water-HBr,
                  water HNO3, water-H2SO4, …) ;
               - significant, even very important, heat of dilution (or enthalpy of mixing).

     The classical thermodynamic models do not give a satisfying modeling of this phenomenon
     therefore new theories have been proposed. So, ENGELS has assumed that the dissociation of the
     electrolyte gave rise to the formation of a complex (or several complexes) in the liquid phase,
     following this equilibrium reaction (theory of the ion solvation)

                                            mS+E⇔νC                                                      (1)

                   with                   S :   solvent (water, …)
                                          m :   solvation number (number of solvent molecules which upon
                                                dissociation of one electrolyte particle are combined in the
                                                complexes)
                                          E :   electrolyte (HCl, HNO3, H2SO4, …)
                                          C :   complex (consisting of ion and solvent molecules)
                                          ν :   number of products on dissociation of one electrolyte particle


            From the reaction (1), the following equilibrium constant is obtained :

                                      ν
                            X c γc
                 K=
                                  m
                          xL γL xE γE
                                                                                                         (2)

            with    x         :             molar fraction
                    γ         :             activity coefficient

     The mole fractions used in the calculation of the equilibrium constant with the relation (2) are the
     mole fractions “after solvation” and are linked to the real molar fractions by the following relations :
                               xL = x0L + xc [x0L (m + 1 - ν) - m]                                      (3)

                                      xE = x0E + xc [x0E (m + 1 - ν) - 1]                                (4)

    with x       :      mole fraction after solvation
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                       ProSim Batch              Components and Thermodynamics - 18
      ___________________________________________________________________


            x0     :       real mole fraction

     The simultaneous resolution of the equations (2), (3) and (4) gives the mole fractions “after
     solvation” and then all the thermodynamic properties necessary in ProSim Plus (activity coefficient,
     enthalpy, …). It is to be noted that the activity coefficients used in the equation (2) are calculated
     using so-called local composition models like NRTL and/or WILSON

     The combination of an adequate solvation model with a calculation model of activity coefficient
     based on the concept of local composition gives rise to a great flexibility concerning the
     simultaneous fitting of equilibrium and enthalpy data. So this model is particularly suitable to the
     treatment of strong acid aqueous solutions.

     In order to generalise its use and as the theory makes it possible, this model has been extended to
     the following solutions :
               - water-strong acid-inerts ;
               - water-multiple strong acids. In this case, few tests could have been done and so it is
                   recommended to stay in the field of important water concentrations..

     This model was integrated in the software ProSim Plus to make its use as transparent as possible.
     To use this model, select Configuration → Thermodynamic models → New→ Engels.

     An automatic treatment is then carried out to determine the number of "reactions" to calculate and
     numbers of "complex reactions" to take into account. Please note that the user does not have to
     specify the presence of “complex” at the level of the components definition neither to give the
     binary interaction coefficient. Everything is automatically managed, but only when the
     components used are issued from standard databases.

     Studied systems

     According to the calculation of the activity coefficients, either calculated using NRTL or using
     WILSON, the studied mixtures are the following ones :
                  - Calculation of the activity coefficients using WILSON method :
                          * water-HBr        (identification number : 1906)
                          * water-HI         (identification number : 1907)
                          * water-HCl        (identification number : 1904)
                          * water-NaCl       (identification number : 1939)

                   - Calculation of the activity coefficients using NRTL method :
                           * water-HNO3 (identification number : 1903)
                           * water-HF         (identification number : 1905)
                           * water-H2SO4 (identification number : 1901)

    Range of application
             - all the concentration range (except for the water-NaCl binary). It has to be noted that
                this model does not take into account the presence of the “Coulombic” strength in the
                infinite dilution domain, which may give erroneous results for low compositions of
                electrolytes ;
             - 0 to 20 bars.
www.cadfamily.com EMail:cadserv21@hotmail.com
    Reference
The document is for study only,if tort to your rights,please inform us,we will delete
                                       ProSim Batch                Components and Thermodynamics - 19
       ___________________________________________________________________



     (1) :   H. ENGELS, “Phase Equilibria and Phase Diagrams of electrolytes”,
             Chemistry Data Series, Vol. XI, Part 1, DECHEMA


             2.6.2. Water-hydrocarbon mixtures (not available in the current version of ProSim Plus)

     The classical thermodynamic models do not allow a satisfactory representation of the particular and
     complex case of phase equilibria in water-hydrocarbons mixtures (here, the term “hydrocarbon”
     should be taken in its most general meaning).

     For conditions of temperature and pressure that are far from the critical point of the mixture and for
     water compositions less than 50 % (mole fraction), the following model gives satisfactory
     calculations of liquid-vapor, liquid-liquid and liquid-liquid-vapor equilibria of such systems, by
     taking especially into account the particular nature of water in these mixtures.

     This model consists in a particular calculation of the water equilibrium constant and in a standard
     calculation of the other equilibrium constants.

     Thus, for a liquid-liquid-vapor equilibrium, the water equilibrium constant is calculated using the
     following equation :

                                                          0
                                                         Pwater
                                               K water =
                                                         x sol P

                 0
     with      Pwater : vapor pressure of water at the temperature of the system
               P      : total pressure of the system
               x sol  : upper limit of the water solubility in hydrocarbons. This parameter depends
                        on the temperature and the nature of the hydrocarbons.

     In any case, the composition of water in vapor phase is systematically considered as equal to the
     ratio between the vapor pressure of water and the total pressure of the system.

     The expression and the default values of these constants are the following ones :
                                         SOLB
                     Ln x sol = SOLA −                    with T in Kelvins and x sol in mol/mol
                                            T
                     SOLA = 6.25043
                     SOLB = 4015.303

     The default values of these constants are those obtained from the water solubility curve in kerosene
     from the API Data book (API Data Book fig 9A1-4, 1982).


             2.6.3. Pure Water

    For a faithful thermodynamic representation of water in all its fluid zone (liquid+vapor) the user can
    use the equation of state of the NBS/NRC steam tables (IAPS, 1984).
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                        ProSim Batch             Components and Thermodynamics - 20
      ___________________________________________________________________


     This equation of state allows to link or to calculate the following thermodynamic variables :
     − temperature ;
     − pressure ;
     − density, molar volume, compressibility factor ;
     − enthalpy, entropy ;
     − specific heat capacity at constant pressure (Cp), specific heat capacity at constant volume (Cv) ;
     − speed of sound.

     Its range of application is the following one :

                    0 < T < 1 000              with T in °Celsius
                    0 < P < 10 000             with P in bar
     The calculation of the dynamic viscosity and of the thermal conductivity are also calculated from
     the equations obtained from the NBS/NRC steam tables (IAPS 1975, IAPS 1977).

     In order to use this option, the water component must compulsorily coming from the standard data
     base.


             2.6.4. Association in vapor phase model

     The chemical formula representing a given component does not always express the degree of
     complexity of the considered molecule thermodynamic behavior. As an example, acetic acid is
     usually treated as a chemical compound with the formula CH3COOH. Now we know, and
     numerous experiences have proven it, that acetic acid, either in vapor and liquid phase, exists not
     only in the form of a monomer (simple molecule) but also in the form of a dimer due to an hydrogen
     bonding between two molecules of acetic acid. This is called the association or dimerization
     phenomenon that essentially takes place in vapor phase. So, a mixture of two molecules A and B
     can, according to their nature, also contain the following species : A2, B2, AB, all these species
     being obviously in chemical equilibrium. Even if, at low pressure, according to the “Le Chatelier”
     law, the formation of a dimer is negligible, as soon as the pressure rises, the dimerization reactions
     become important and can induce wide deviation of the thermodynamic behavior with regard to a
     perfect gas.

     The thermodynamic study of these systems is then quite complex because equilibrium chemical
     reaction takes place, and it has to be taken into account

     The association phenomena essentially concerns carboxylic acids for which direct dimerization
     (dimer formed from monomers of the same species) and/or cross dimerization (dimer formed from
     two monomers of different species) occur. The corresponding chemical reactions and the associated
     equilibrium constants are defined as follows :

     direct                 2 A <=> A2                          KA = f(T)
     dimerization           2 B <=> B2                          KB = f(T)

     cross                  A + B <=> AB                          K AB = 2 K A K B
     dimerization

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                           ProSim Batch            Components and Thermodynamics - 21
      ___________________________________________________________________


     The parameters involved in the calculation of the equilibrium constants depending on the
     temperature have been obtained from the DECHEMA [1] for the following carboxylic acids :

     The values given thereafter have been obtained with a pressure in mmHg. The equation used for the
     calculation of the equilibrium constant is defined as follows :

            Log10 K = Aii + Bii / T                 with T in Kelvins

            Species                            Aii         Bii
              Formic acid                    - 10.743      3083
              Acetic acid                    - 10.421      3166
            * Acrylic acid                   - 10.843      3316
              Propionic acid                 - 10.843      3316
            * Methacrylic acid               - 10.100      3040
              Butyric acid                   - 10.100      3040
            * Isobutyric acid                - 10.100      3040
            * Valeric acid                   - 10.005      2993
            * Hexanoïc acid                  - 9.891       2943
              Heptanoïc acidc                - 9.807       2900

     * Estimated values

     The coefficients for the calculation of the equilibrium constant of the cross dimerization are
     obtained as follows :

                    Aii + Ajj                                           B ii + B jj
            Aij =             + Log 10 2                       B ij =
                        2                                                    2

            Aiiatm = Aii * Log (10) + Log (760)            Biiatm = Bii * Log (10)

     For any calculation carried out by ProSim Plus, the taking into account of the vapor phase
     association phenomenon is obtained by specifying the "Association (Polymerization)" sub model in
     the option "Equation of state for the gas phase" of the THERMODYNAMIC PROFILE window.

                    The model “association in vapor phase” is only valid for low or moderate pressures
                    (lower than few bars). Furthermore the dimerization of a species can only be taken
                    into account if the component is one of the list previously given. In any other cases,
                    the component is assumed to follow perfect gas behavior.
      Caution


            2.6.5. Model Mhv2

     Up to now, fluid phase equilibria and thermodynamic behavior of organic chemistry systems were
     based on models classified in two categories (see chapter 2) :
     − models based on activity coefficient calculation,
     − equation of state models.

    Models from the first category are very well suited for the treatment of systems including polar
    components under EMail:cadserv21@hotmail.com
www.cadfamily.com relatively low pressure (a few bars). On the other hand, models from the second
The document is for study only,if tort to your rights,please inform us,we will delete
                                        ProSim Batch               Components and Thermodynamics - 22
      ___________________________________________________________________


     category have almost no pressure limitation but they only give good results for systems without
     polar components (hydrocarbons,…).

     The philosophy of the MHV2 type models [1] [2] is to combine both previously evoked approaches,
     using an activity coefficient model in the calculation of the equation of state mixing rules. This new
     type of model which combines the advantages of the two classical approaches can then be used in a
     wide pressure range for systems including polar components. The range of application of this kind
     of model is then particularly wide and they can be considered as the future models.

     Another advantage of the MHV2 models lies in the fact that binary interaction parameters involved
     in activity coefficient calculations can be used without any modification and with a satisfactory
     thermodynamic representation of the system. In other words, if the user has for instance NRTL
     parameters for water-methanol systems, the same parameters can be used in a MHV2 type model
     where the mixing rule involves NRTL model. The thermodynamic representation of the considered
     system will be very close to the representation by NRTL. Furthermore, many works have shown that
     temperature dependence of binary parameters was lower for MHV2 type models than for classical
     models. However, due to formalism used, MHV2 type models allow to combine only cubic equation
     of state with classical activity coefficient models :
     − Cubic equation of state : PENG-ROBINSON, SOAVE-REDLICH-KWONG.
     − Activity coefficient models : WILSON, NRTL, UNIQUAC, UNIFAC.

     * Model Mhv2

     It is interesting to remark that a MHV2 type model became predictive when the activity coefficient
     model used is a UNIFAC based model. That is the idea retained by DAHL and MICHELSEN [3] in
     the development of the MHV2 model. The equation of state used is SOAVE-REDLICH-KWONG
     [4] and the activity coefficient model is UNIFAC-LARSEN [5]. This model is fully predictive and
     then does not require any particular knowledge of binary interaction coefficient.

     Use

     Its use is the same as for all other usual models of ProSim Plus, the only difference is that there is
     no binary interaction coefficient to provide (as for model UNIFAC).




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                      ProSim Batch             Components and Thermodynamics - 23
      ___________________________________________________________________


     Range of application
     − 0 < Pressure < 100 bars.
     − As gas-gas interactions (N2-CH4, H2-CN4,…) are not taken into account, this model cannot be
       used for cryogenic applications. Furthermore, as the model is predictive, and has been developed
       only for simple molecules, its use for systems involving molecules with a great number of
       functional groups (UNIFAC meaning) is not recommended. As a general rule, this model is well
       suited for the treatment of “uncondensables — solvents mixture” systems. In this case the
       predictions are very satisfactory. This model is also recommended for the water-hydrocarbon
       systems.

     * MHV2 type model

     As the model previously described presents some restrictions of use and/or defaults and as this
     model cannot support binary interaction parameters of the NRTL, UNIQUAC nor WILSON model,
     it can be interesting to change the activity coefficient model, keeping the MHV2 formalism. This
     can be achieved using a user defined thermodynamic model.

     Range of application

     As far as the user has the required binary interaction parameters, the MHV2 type models can be
     used for many systems and for pressures up to 100 bars.

     References

     [1] MICHELSEN M. L.,
         “A Method for Incorporating Excess Gibbs Energy Models in Equation of State”,
         Fluid Phase Equilibria, 60, pp. 42-58 (1990).

     [1] MICHELSEN M. L.,
         “A Modified Huron-Vidal Mixing Rule for Cubic Equation of State”,
         Fluid Phase Equilibria, 60, pp. 213-219 (1990).

     [3] DAHL S., A. FREDENSLUND, P. RASMUSSEN,
         “The MVH2 Model : a UNIFAC-Based Equation of State Model for Prediction of Gas
         Solubility and Vapor-Liquid Equilibria at Low and High Pressures”,
         Ind. Eng. Chem. Res., 30, pp. 1936-1945 (1991).

     [4] SOAVE G.,
         “Equilibrium Constants from a Modified Redlich-Kwong Equation of State”,
         Chem. Eng. Sci., 27, pp. 1197-1203 (1972).

     [5] LARSEN B. L., P. RASMUSSEN, A. FREDENSLUND,
         “A Modified UNIFAC Group Contribution Model for Prediction of Phase Equilibria and Heats
         of Mixing”,
           Ind. Eng. Chem. Res., 26, pp. 2274-2286 (1987).




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch              Components and Thermodynamics - 24
      ___________________________________________________________________



             2.6.6. 3-phase Liquid-Liquid-Vapor model

     The calculation of fluid phase equilibria for the liquid-liquid-vapor systems makes some difficulties
     arise (appearance, disappearance of phases...) and generally requires the writing of specific unit
     operations (Flash, Column). In order to face these problems, a new strategy has been adopted to
     calculate equilibrium constants between phases of such systems. From now on, a possible demixion
     of the liquid phase is taken into account at the level of thermodynamics, it thus enables to calculate
     an equilibrium constant between a global liquid phase and a vapor phase.

     The strategy developed in this approach consists in considering the liquid phase as a global entity,
     the equilibrium constant being calculated between this global liquid phase and the vapor phase. As a
     consequence, the equations corresponding to this global liquid-vapor balance can be written:

                                     y i − Ki x i = 0     i = 1, NC                                   (1)

     with:           xi    Global composition of component i in liquid phase
                     yi    Composition of component i in vapor phase
                     Ki    Equilibrium constant of component i
                     NC    Total number of components

     If it is assumed that the liquid phase presents a demixion, the above system of equation is then
     written:
                                    yi − KI xI = 0
                                          i i          i = 1, NC                                 (2)

                                     yi − KII xII = 0
                                           i i              i = 1, NC                                 (3)

     with:   xI
              i    Composition of component i in the liquid phase I
             xII Composition of component i in the liquid phase II
              i
             yi Composition of component i in vapor phase
             KI
              i    Equilibrium constant between the liquid phase I and the vapor phase for component i
             KII Equilibrium constant between the liquid phase II and the vapor phase for component i
              i



     If (2) is substituted in (1), the following system of equations is then obtained:

                                     Ki x i = KI x I
                                               i i                                                    (4)

     Moreover, this approach being mainly used for thermodynamic models based on activity coefficient
     calculation, the system (4) becomes:

                                     γ i xi = γ I xI
                                                i i                                                   (5)

     with:           γi    Activity coefficient of component i in the global liquid phase
                  γ I Activity coefficient of component
www.cadfamily.com i EMail:cadserv21@hotmail.com i in the liquid phase I
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch                    Components and Thermodynamics - 25
      ___________________________________________________________________



     As the activity coefficient of component i in the global phase is the searched value, it is necessary to
     know the activity coefficient of component i in the liquid phase i ( γ I ) and mole fraction in the
                                                                            i
     liquid phase I of component i. These two values are obtained by solving the following system of
     equation, which is an isothermal liquid-liquid flash:

     Mass balance:
                                     xi − (1 − τ ) xI − τxII = 0
                                                    i     i              I = 1, NC                      (6)

     Equilibrium equation:
                                     xI γ I − xII γ II = 0
                                      i i      i i                       I = 1, NC                      (7)

     Equation of summation:
                                     ∑ xII − ∑ x II = 0
                                        i        i                                                      (8)

     with: τ         Liquid splitting rate


     Thus, the resolution of this system makes it possible to obtain the searched values. After various
     handling, the use of the equations (5), (6), (7) and (8) leads to the following expression:

                                                             γ I γ II
                                                               i i
                                                γi =
                                                       (1 − τ) γ I + τγ II
                                                                 i      i

     From its expression, the activity coefficient of component i in the global phase contains a possible
     demixion of the liquid phase. Obviously, if the liquid-liquid isothermal flash does not have a
     solution, the coefficient γ i is obtained by using a traditional expression of activity coefficient
     calculation (NRTL, UNIQUAC...).

     Use

     This approach must be used with calculation models of activity coefficient and only with models
     that are likely to describe a possible demixion of the liquid phase. This approach thus relates to the
     following models: NRTL, UNIQUAC and UNIFAC. It is accessible as sub model of the option
     "activity coefficient model".




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                      ProSim Batch             Components and Thermodynamics - 26
      ___________________________________________________________________


            2.6.7. Thermodynamic models applied to electrolyte solutions

                   2.6.7.1. Introduction

     This paragraph presents several thermodynamic models applied to electrolyte solution implemented
     in ProSim thermodynamic library. It is important to note that for each electrolyte model, a great
     number of data are required in order to well represent a given system (reaction’s stoichiometry,
     reaction’s equilibrium constant, Heat of formation at infinite dilution, interaction parameters,
     Henry’s law,…). Nowadays, models parameters have been set in order to allow numerous systems
     modelisation. Nevertheless, due to the diversity and to the large number of information needed, the
     list of these systems can not be exhaustively made.


                   2.6.7.2. Some definitions

     Some important definitions to bear in mind for electrolyte thermodynamic models conception are :

        •   Phase: The physical state of one or more chemical species.
        •   Electrolyte: A molecular or atomic species (gaseous, liquid, or solid) which has some
            solubility in water and reacts in water, to some significant extent, to one or more ionic
            (charged) species. CO2(g), and NaCl(s) are examples of electrolytes.
        •   Nonelectrolyte: A molecular or atomic species (gaseous, liquid, or solid) which has some
            solubility in water and remains nearly totally in the molecular form (uncharged) when
            dissolved in water. Ar(g) and C6H14(l) are examples of nonelectroytes.
        •   Ionic species: A species dissolved in water and possessing a charge. Charged species are
            either termed cations (positive charge)or anions (negative charge). Na+(aq) and Cl -(aq) are
            examples of ionic species.
        •   Molecular species: A species dissolved in water and having no charge. CO2(aq) and
            FeCl3(aq) are examples of molecular species.
        •   Complex, ion pair: A species composed of both cationic and anionic portions. Complexes
            can be charged or uncharged. FeCl2+(aq) and FeCl3(aq) are examples of complexes.
        •   Strong electrolyte: A molecular or atomic species which completely dissociates to its
            constituent base ions, leaving virtually no uncharged molecular forms of species in water.
            NaCl(s) and KCl(s) at room temperature are examples of strong electrolytes.
        •   Weak electrolyte: A molecular or atomic species which partially dissociates in water to its
            constituent ions, leaving a significant concentration of the molecular form and/or other
            complexes.
        •   Aqueous electrolyte equilibrium: The thermodynamic equilibrium involving species, all of
            which are in the aqueous phase. An example of an electrolyte equilibrium is:
                                 CO2 (aq) + H2O (aq)      H+ (aq) + HCO3- (aq)

        •Aqueous phase equilibrium: The thermodynamic description of the physical equilibrium
         between an aqueous phase and one other phase. The other phase can be, among others,
         gaseous, nonaqueous liquid, or an independent solid. Ar (g)     Ar (aq) is an example of an
         aqueous phase equilibrium.
       • Solvent: For aqueous systems, this refers to water.
       • Solute: A substance dissolved in water. NaCl, present in water as Na+(aq) and Cl-(aq), is an
         example of solute.
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                        ProSim Batch                 Components and Thermodynamics - 27
      ___________________________________________________________________


        •   Molality: The customary unit of concentrations for all species in the aqueous phase other
            than H2O(aq). Molality (abbreviated m) is defined as the moles of an aqueous phase species
            per kilogram (approximately 55.508 mol) of water. Molality is a more convenient unit of
            concentration than other concentration units (such as molarity), in that molality is
            independent of temperature.
        •   Thermodynamic properties: Aqueous-phase thermodynamic properties for all species other
            than water are usually expressed on a partial molal basis. This means that the property is per
            mole of solution. The principal properties we will be most concerned with are partial molal
            Gibbs free energy, enthalpy, entropy, heat capacity, and volume. Each species in solution
            possesses a value for each of these properties. Each of the partial molal thermodynamic
            properties is the sum of a standard-state term and an excess term. Thus, the general
            relationship for these properties can be expressed as

                                               P i = P i0 + P E
                                                                 i



            where P i represents any partial molal thermodynamic property and the superscripts 0 and E
            represent the standard state and the excess terms, respectively.
        •   Standard-state (term): This refers to the thermodynamic value (P i0 ) at a defined state (a
            specified concentration, temperature, and pressure). The nonideal (excess) contributions
            (P E ) are departures from this state. For aqueous systems, the standard state refers to a
                i
            hypothetical 1 m solution of the species extrapolated to infinite dilution. For simplicity, this
            state is simply referred to as one of infinite dilution. It is quite important to realize that the
            standard state, as in most nonaqueous standard states, is a continuous function of
            temperature and pressure but not a function of composition. The difference between the sum
            of standard-state values for the products of chemical reaction multiplied by their
            stoichiometric coefficients and the sum of standard-state values for the reactants multiplied
            by their stoichiometric coefficients is related directly to the thermodynamic equilibrium
            constant for the reaction.
        •   Reference state: This is the thermodynamic value (P R ) at a specific standard state of
                                                                        i
            298.15 K and           1 atm. As noted above, the standard state is a continuous function of
            temperature and pressure. That means that for any choice of temperature and pressure there
            is a standard-state value. The reference state, on the other hand, refers to a specific
            temperature and pressure, as noted above. One of the principal purposes for a reference state
            is that this state becomes the most common condition for experimental measurements.
            Compilations of experimental data for aqueous systems are usually comprised of
            measurements of the reference-state partial molal free energy, enthalpy, entropy, heat
            capacity, and volume.
        •   Excess (term): This measures the departure of a partial molal thermodynamic property from
            the standard state. This term is customarily a function of temperature, pressure, and
            composition. This term is related directly to the activity, and in turn, to the activity
            coefficient and concentration of the species in question.
        •   Activity: The activity of a species (ai), is a thermodynamic property of the species which
            relates directly to the excess Gibbs free energy (G E ). Specifically,
                                                                 i



                                               G E = RT ln(ai)
                                                  i


         where R is the gas constant and T is the absolute temperature.
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                      ProSim Batch                Components and Thermodynamics - 28
      ___________________________________________________________________


        •   Activity coefficient: The activity coefficient of a dissolved species (yi), is defined as the
            thermodynamic property of the species which relates directly to the activity by

                                                  ai   = γ i mi

            where mi is the concentration of the species in units of molality. Defined this way, the
            aqueous activity coefficient is said to conform to the asymmetric convention. The
            asymmetric convention means that the activity coefficient of the species approaches unity as
            the concentration of the species approaches zero (infinite dilution). This is quite different
            from the more familiar symmetric conventionst, in which the species activity coefficient
            approaches unity as the species mole fraction approaches unity.

     References

        [1] SANDLER S.I..
            „Models for thermodynamic and phase equilibria calculations” (1994)




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                             ProSim Batch         Components and Thermodynamics - 29
      ___________________________________________________________________


                      2.6.7.3. Mixed solvents UNIQUAC electrolytes (UQMS)

     Representation of liquid-vapor equilibrium for electrolytic solutions is a complex operation, because
     it involves physico-chemical phenomena such as partial or complete dissociation of salts,
     electrostatic interaction between ions, ion solvation, …. The calculation is more complex if the
     liquid phase is a solvent mixture, with different dielectric characteristics. Furthermore, the presence
     of dissolved salt could have an important influence on the vapor phase composition (salt effect).

     For all these reasons, classical thermodynamic models (NRTL, UNIQUAC...), called physical
     models, do not represent liquid-vapor equilibrium accurately.

     The UQMS model (extended version of UNIQUAC model) has been especially developed for the
     thermodynamic treatment of mixed solvent/salts solutions. The calculation of the activity coefficient
     using this model includes the following elements :
             a Debye-Huckel contribution, in order to take into account the electrostatic effects of ions in
             the solution.
             a combinatorial term which takes into account the form and size differences for the species
             present.
             a residual term that takes into account interactions between the various present species. It is
             calculated from fitted parameters, called binary interaction parameters which, in this case,
             depend on the composition.

     Mathematical expressions used can be consulted in the literature [1].

     Use

     All binary interaction parameters of ion-solvent and salt-solvent are "pre coded", it is thus not
     necessary to provide them. On the other hand, binary interaction parameters between solvents must
     be provided in the same way as for UNIQUAC model.

     Electrolytic reactions set for this model:


            HCl     H[+]+Cl[-]                                   NaHCO3      Na[+]+HCO3[-]
            NaBr     Na[+]+Br[-]                                 Na2CO3      2Na[+]+CO3[2-]
            H2O+CO2       H[+]+HCO3[-]                           CaF2     Ca[2+]+2F[-]
            HCO3[-]     H[+]+CO3[2-]                             KCl     K[+]+Cl[-]
            NH3+HCO3[-]      H2O+NH2COO[-]                       NaF     Na[+]+F[-]
            H2SO4     H[+]+HSO4[-]                               CaCL2     Ca[2+]+2Cl[-]
            HSO4[-]     H[+]+SO4[2-]                             KI     K[+]+I[-]
            Na2SO4     2Na[+]+SO4[2-]                            NaI     Na[+]+I[-]
            (NH4)2SO4     2NH4[+]+SO4[2-]                        KBr     K[+]+Br[-]
            NaCl     Na[+]+Cl[-]                                 K2CO3     2K[+]+CO3[2-]
            NH4Cl     NH4[+]+Cl[-]                               HNO3+H2O           H3O[+]+NO3[-]
            NaOH      Na[+]+OH[-]                                2HNO3      H2O+NO3[-]+NO2[+]
            NaC2H3O2     Na[+]+CH3COO[-]                        Mg(NO3)2      Mg[2+]+2NO3[-]
            CuCl2     Cu[2+]+2Cl[-]

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                       ProSim Batch              Components and Thermodynamics - 30
      ___________________________________________________________________




     Range of application

     This model applies to salt concentration up to 10 mol/kg for salts 1:1 (NaCl, KCl,...) and 6,5 mol/kg
     for salts 2:1 (CaCl2,...).

     Reference

     [1]    SANDER B., A. FREDENSLUND, P. RASMUSSEN,
            Chem. Eng. Sci., Vol. 41, n° 5, pp. 1171-1183 (1986).




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                           ProSim Batch                     Components and Thermodynamics - 31
      ___________________________________________________________________



                     2.6.7.4. Sour Water UNIQUAC electrolytes (UQSW)

     An other electrolytic version of the UNIQUAC model is described in [1], [2], [3]. This model has
     been specially developed for electrolytes in aqueous solution with different kind of equilibria :
     ionic, solid-liquid and liquid vapour. As for the former one, it is an electrolyte model formed by
     combining:
             Debye-Huckel term (long-range interaction);
             Classical UNIQUAC combinatorial term (short range interaction) ;
             Classical UNIQUAC residual term (short range interaction)

                             GE = GE                  E             E
                                   Combinator ial + G Re sidual + G Debye −Huckel



     Combinatorial term :

                                     E
                                    GCombin             φi z                φi
                                            = ∑ xi ⋅ ln( ) − ∑ qi ⋅ xi ⋅ ln( )
                                     RT       i         xi  2 i             θi
     with :

              Z = 10
              Xi : mole fraction
              φi :   volume fraction
              θi :   surface area fraction

                                              xi ⋅ ri                        xi q i
                                      φi =                           θi =
                                             ∑ xl ⋅ rl
                                              l
                                                                            ∑ xl ⋅ ql
                                                                               l


     Residual term :

                                         E
                                        GRe siduel                               
                                                   = −∑ xi ⋅ qi ⋅ ln ∑ θ k ⋅ψ kl 
                                         RT           i              k           

     with :

                                                              u kl − u ll 
                                                  ψ kl = exp −            
                                                                   T      

     Ukl and ull are interaction parameters which are considered temperature dependant :

                                                      0      T
                                             u kl = u kl + u kl ⋅ (T − 298.15)

     The combinatorial and the residual terms of the UNIQUAC excess Gibbs energy function are based
     on the rational, symmetrical activity convention. The Debye-Hückel electrostatic term is expressed
     in term of the rational, symmetrical convention for water and the rational, asymmetrical convention
     for the solutes.
www.cadfamily.com EMail:cadserv21@hotmail.com
    Debye-Hückel contribution :
The document is for study only,if tort to your rights,please inform us,we will delete
                                                      ProSim Batch                        Components and Thermodynamics - 32
      ___________________________________________________________________


                                     E
                                   G Debye− Huckel                    4A                                       b2I 
                                                     = − xw ⋅ M w ⋅       ln(1 + b ⋅ I 1 / 2 ) − b ⋅ I 1 / 2 +     
                                        RT                            b3 
                                                                                                                2 
     with :
             xw :   mole fraction of water
             Mw : molar weight of water
             A:     Debye-Hückel parameter
             b:     1.50 (kg mol-1)1/2
             I:     ionic strength
     In this model, weak and strong electrolytes are taken into account, unlike the former one (UQMS).

     Use:

     All the description parameters of the chemical reactions and/or physical balances are "pre coded"
     and thus are not to be provided by the user.

     Electrolytic reactions set for this model:


       H2O      H[+] + OH[-]                                                 Na2CO3       2Na[+] + CO3[=]

       H2O + NH3       NH4[+] + OH[-]                                        Na2SO4,10H2O       Na2SO4 + 10 H2O

       H2O + CO2      H[+] + HCO3[-]                                         KCl     K[+] + Cl[-]

       HCO3[-]      H[+] + CO3[=]                                            K2SO4      2K[+] + SO4[=]

       NH3 + HCO3[-]       H2O + NH2COO[-]                                   HNO3 + H2O      H3O[+] + NO3[-]

       HCl     H[+] + Cl[-]                                                  NaNO3      Na[+] + NO3[-]

       H2SO4      H[+] + HSO4[-]                                             KNO3       K[+] + NO3[-]

       HSO4[-]      H[+] + SO4[=]                                            (NH4)NO3      NH4[+]+ NO3[-]

       Na2SO4      2Na[+] + SO4[=]                                           K2CO3      2K[+] + CO3[=]

       (NH4)2SO4      2NH4[+] + SO4[=]                                       H2O + SO2      H[+] + HSO3[-]

       NaCl      Na[+] + Cl[-]                                               HSO3[-]     H[+] + SO3[=]

       NH4Cl      NH4[+] + Cl[-]                                             2HSO3[-]     S2O5[=] + H2O

       NaOH       Na[+] + OH[-]                                              Na2S2O5      2Na[+] + S2O5[=]

       (NH4)2CO3       2NH4[+] + CO3[=]-                                     Na2S2O5,7H2O      2Na[+] + S2O5[=] + 7H2O

       (NH4)HCO3       NH4[+] + HCO3[-]                                      Na2SO3      2Na[+] + SO3[2-]

       NaHCO3       Na[+] + HCO3[-]                                          Na2SO3,7H2O      2Na[+] + SO3[2-] + 7H2O




    References:
       [1] K.THOMSEN, P. RASMUSSEN, R.GANI
           Chem. Eng. Sci. Vol.51 N° 14 pp.3675-3683 (1196)
       [2] K.THOMSEN, P. RASMUSSEN
           Chem. Eng. Sci. Vol.54 pp.1787-1802 (1999)
       [3] S. PEREDA, K.THOMSEN, P. RASMUSSEN
www.cadfamily.com EMail:cadserv21@hotmail.com
           Chem. Eng. Sci. Vol.55 pp.2663-2671 (1999)
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch            Components and Thermodynamics - 33
     ___________________________________________________________________


                  2.6.7.5. Sour Water model

    The representation of the thermodynamic properties and fluid phase equilibria of electrolytes
    aqueous solutions is particularly complex due to the nature of the phenomena involved: partial or
    total dissociation, acid-base reactions, volatile components,… This complexity is even more
    obvious for the systems H2O-NH3-CO2-H2S… (known as "SOUR WATER” systems) where the
    dissociation of weak electrolytes (NH3, CO2,…) is strongly linked to the pH value. As a matter of
    fact, absorption of acid gases (H2S, CO2,…) will be easier if there is ammonia in the solution.
    Thus, it became necessary to develop a specific model in order to take into account the involved
    phenomena, as classical models were not adapted.

    The SOUR WATER model has been specifically developed for thermodynamic representation of
    the above described solutions. This model is based on the following concepts :
           partial dissociation of electrolytes
           chemical equilibrium between ions and undissociated species
           physical equilibrium between the species in vapor phase (all the components except ions)
           and the undissociated molecules in liquid phase
           non ideal behavior of the liquid phase

    These assumptions can be represented as follows :
                                                                 T
                                                                           P



                               Vapor phase




                                    un-dissociated                ions
                                      molecules
                                                            Liquid phase


    The model automatically takes into account all information relating to the acido-basic reactions
    associated to these components.

    Moreover, the SOUR WATER model enables to take into account the contribution to the mixture of
    strong electrolytes.

    The SOUR WATER model also enables to take into account non condensable gases that will be
    considered as chemically inert. These components are : Argon ,Nitrogen, Oxygen, Hydrogen,
    Carbon monoxide, Methane, Ethane, Propane, COS

    Any other component will be considered as inert and possible interactions with water will not be
    taken into account.

    Activity coefficient calculation is based on the Pitzer
www.cadfamily.com EMail:cadserv21@hotmail.commethod, modified by Edwards and Maurer.
The document is for study only,if tort to your rights,please inform us,we will delete
                                                  ProSim Batch                   Components and Thermodynamics - 34
      ___________________________________________________________________



     Use

     All the description parameters of the chemical reactions and/or physical balances are "pre coded"
     and thus are not to be provided by the user.
     Electrolytic reactions set for this model:


           H2O      H[+] + OH[-]                                 CH3COOH           H[+] + CH3COO[-]
           H2O + NH3       NH4[+] + OH[-]                        (NH4)2CO3         2NH4[+] + CO3[=]
           H2O + CO2      H[+] + HCO3[-]                         NH4HCO3          NH4[+] + HCO3[-]
           HCO3[-]      H[+] + CO3[=]                            NaHCO3          Na[+] + HCO3[-]
           H2S     H[+] + HS[-]                                  Na2CO3         2Na[+] + CO3[=]
           HS[-]     H[+] + S[=]                                 Ca(OH)2         Ca[2+] + 2OH[-]
           H2O + SO2      H[+] + HSO3[-]                         Ca(Cl)2        Ca[2+] + 2Cl[-]
           HSO3[-]     H[+] + SO3[=]                             Na2SO4,10H2O          2Na[+] + SO4[=] + 10 H2O
           HCN       H[+] + CN[-]                                KCl       K[+] + Cl[-]
           NH3 + HCO3[-]       H2O + NH2COO[-]                   K2SO4         2K[+] + SO4[=]
           HCl     H[+] + Cl[-]                                  CH3COONa           Na[+] + CH3COO[-]
           H2SO4      H[+] + HSO4[-]                             CaCO3         Ca[2+] + CO3[=]
           HSO4[-]     H[+] + SO4[=]                             CaSO4         Ca[2+] + SO4[=]
           DEA + H2O       DEAH[+] + OH[-]                       CaSO4,2H2O          Ca[2+] + SO4[=] + 2H2O
           2DEA + CO2       DEAH[+] + DEACOO[-]                  CaHCO3[+]          Ca[2+] + HCO3[-]
           MEA + H2O        MEAH[+] + OH[-]                      CaCl[+]        Ca[2+] + Cl[-]
           2MEA + CO2        MEAH[+] + MEACOO[-]                 FeSO4         Fe[2+] + SO4[=]
           MDEA + H2O        MDEAH[+] + OH[-]                    Fe2(SO4)3        2Fe[3+] + 3SO4[=]
           Na2SO4      2Na[+] + SO4[=]                           Fe(OH)3        Fe[3+] + 3OH[-]
           (NH4)2SO4      2NH4[+] + SO4[=]                       Fe(OH)2        Fe[2+] + 2OH[-]
           NaCl      Na[+] + Cl[-]                               FeSO4,7H2O         Fe[2+] + SO4[=] + 7H2O
           NH4Cl      NH4[+] + Cl[-]                             Na2SO3         2Na[+] + SO3[2-]
           NaOH       Na[+] + OH[-]                              Na2SO3,7H2O          2Na[+] + SO3[2-] + 7H2O
                                                                 HI     H[+] + I[-]
                                                                 I2    2I[-]



     Range of application
              - Temperature : 0 to 200°C.
              - Pressure : 100 mbars to 50 bars.
              - Concentration : 0 to 10 in molality (nb of moles per kg of water) for dissociating
                 species.
     References

       [1] EDWARDS T. J., G. MAURER, J. NEWMAN, J. M. PRAUSNITZ
           Aiche Journal, Vol. 24, n° 6, pp. 966-976 (1975).
       [2] BEILING V., B. RUMPF, F. STEPP, G. MAURER,
           Fluid Phase Equilibria, 53, pp. 251-259 (1989).
       [3] RUMPF B., G. MAURER,
           Fluid Phase Equilibria, 81, pp. 241-260 (1992).
       [4] SING R., B.EMail:cadserv21@hotmail.com
www.cadfamily.com RUMPF, G. MAURER
           Ind. Eng. Chem. Res, 38, pp 2098-2109 (1999)
The document is for study only,if tort to your rights,please inform us,we will delete
                                               ProSim Batch               Components and Thermodynamics - 35
       ___________________________________________________________________


                      2.6.7.6. ULPDHS

     ULPDHS model has been developed in 1992 by ACHARD and al. [1]. The model combines a term
     of Debye-Hückel type with a modified UNIFAC equation and is based on the solvation concept.
     This model has advantage over the former ones due to its predictive aspect.

                                    2.6.7.6.1. Modified UNIFAC Larsen with solvation - ULS –

     UNIFAC model is composed of two terms:
     1. Combinatorial term which described size and form influence of functional group on the non
        ideality of the solution
     2. Residual term which correspond to intermolecular forces

     Activity coefficient, γ iSR is given by :

                      ln γ iSR = ln γ iC + ln γ R
                                                i




                                            2.6.7.6.1.1.   Combinatorial term

     The only one parameters needed are the structural parameters of the molecules ri and qi.
     They are computed for each molecule by dividing into functional groups. Each subgroup k is
     characterised by two parameters, one relating to the volume - Rk – and one relating to the surface -
     Qk – taken in the solution ; ri and qi are computed by the following relations :

                            NG
                      ri = ∑ ν (ki ) .R k
                            k =1


                             NG
     and              qi = ∑ ν (ki ) .Q k
                             k =1
     with:
     Rk    : volume parameter of subgroup k                                          (-)
     Qk    : surface parameter of subgroup k                                         (-)
     ν (i )
       k      : number of subgroup of kind k in the molecule i                       (-)
     NG       : total number of groups                                               (-)

     The number of molecule of water fixed around the ion is named hydration number. In this model, it
     is assumed that solvation phenomena are constant with temperature and ionic strength. Accordingly
     the limit of validity of the model is the inclusion of all the water molecules in clusters.

     Structural parameters are then computed by the following relations :

              R k,h = R k,c + nh k .R 1
     and
              Q k,h = Q k,c + nh k .Q1

    with:
www.cadfamily.com EMail:cadserv21@hotmail.com
    Rk,h : volume parameter of group k in the hydrated reference state    (-)
The document is for study only,if tort to your rights,please inform us,we will delete
                                                  ProSim Batch                                   Components and Thermodynamics - 36
      ___________________________________________________________________


     Qk,h    : surface parameter of group k in the hydrated reference state                                 (-)
     Rk,c    : volume parameter of group k in the crystal reference state ( - )
     Qk,c    : surface parameter of group k in the crystal reference state                                  (-)
     nhk     : hydration number of ion k                                                                    (-)
     R1      : volume parameter of water (R1=0,92)                                                          (-)
     Q1      : surface parameter of water (Q1=1,40)                                                         (-)
                                                                                                              .
     rc      : crystal radius                                                                               (A )
     NA      : Avogadro number                                                                              (mol-1)

     The combinatorial term in the modified UNIFAC of Larsen and al. (1987) is given by :
                                 ω        ω
                     ln γ iC = ln i  + 1 − i
                                 x 
                                  i       xi

                                     2

                                x iri 3
     where           ωi =                2

                            ∑x r
                            j
                                     j j
                                        3



     with:
     ωi    : volume fraction of i                                                                                     (-)
     xi    : mole fraction of i                                                                                       (-)

     This expression used mole fractions in a reference state which does not take into account solvation,
     noted as ERNH. Mole fractions in an hydrated reference state has then to be computed.

     If we consider solvation (ERH), the number of moles of water is given by:

                     n H = n water −
                       water                   ∑ nh .n
                                             j ≠ water
                                                         j   j


     where nhj is the hydration number of species j and nwater is the number of moles of water in ERNH.
     For the other species, number of moles is identical for each reference state.

     The total number of moles in ERH is: n H = n T −
                                            T                              ∑ nh .n
                                                                           j ≠ eau
                                                                                         j   j


     Thus, the mole fraction expression in ERH is :

                                                                                     N
                                                                    x water − ∑ nh i .x i
             • Water:                                    xH =
                                                          water                 N
                                                                                     i=2


                                                                       1 − ∑ nh i .x i
                                                                               i=2



                                                                          xi
             • For other species:                        xH =
                                                          i           N
                                                                 1 − ∑ nh i .x i
                                                                     i=2




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                                               ProSim Batch                    Components and Thermodynamics - 37
       ___________________________________________________________________


     This model preserves a theoretical meaning if x H
                                                     water
                                                           is greater than zero, that means
               N
     x water − ∑ nh i .x i >0. This is the major consequence which results from the constant hydration
               i=2
     number.


                                                            2.6.7.6.1.2.       Residual term

     The residual term is given by:

                          i                             (
                     ln γ R = ∑ ν (ki ) . ln Γk − ln Γk(i )                )
                                             k
     with:
     ν (i )
       k      : number of group of kind k in the molecule i                                                     (-)
     Γk       : residual activity coefficient of group k in the solution                                        (-)
      (
     Γki)     : residual activity coefficient of group k in the reference solution i                            (-)

     The residual term of the activity coefficient of group k is given by:
                                                        
                                              θ m Ψkm 
           ln Γk = Q k .1 − ln ∑ θ m Ψkm  − ∑         
                              m           m ∑ θp Ψpm 
                                                p       
                   Q m X km
     where θm =
                 ∑ Qp Xpm
                      p

                          ∑ν  j
                                      ( j)
                                      m      .x j
     and      Xm =
                     ∑∑ ν j       p
                                         ( j)
                                         p       .x j

     with:
     θm    : surface fraction of subgroup m in the solution                                                            (-)
     Xm    : mole fraction of subgroup m in the solution                                                               (-)
     Ψkm   : interaction parameters between groups k and m                                                             (-)

     The residual activity coefficient of subgroup k in the reference solution, Γk( i ) , is computed by the
     same way. Summation indices k, m and p refer only to the groups present in the solution of pure i.

     Ψmn is calculated for each pair of group m/n from interaction energies between groups:

                        − (u mn − u nn )       a mn 
              Ψmn = exp                  = exp− RT 
                              RT                    

    with :
    umn    : energy interaction between groups m and n        (K)
    amn    : interaction parameter between groups m and n     (K)
www.cadfamily.comgasEMail:cadserv21@hotmail.com
    R      : perfect     constant                             (J.mol-1.K-1 ou atm.cm3.K-1.mol-1)
The document is for study only,if tort to your rights,please inform us,we will delete
                                                    ProSim Batch                                Components and Thermodynamics - 38
      ___________________________________________________________________


     T        : temperature                                                                    (K)

     It is important to note that umn =unm whereas anm is different from amn.

     Temperature dependence is given by:
                                                                                            TR
              a nm (T ) = a nm,1 (T ) + a nm,2 (T − T R ) + a nm,3 (T. ln                      + T − TR )
                                                                                            T


                                   2.6.7.6.2. Pitzer Debye Hückel contribution

     In this expression, mole fractions are ERNH mole fractions. The activity coefficient expression of
     this contribution is based on an asymmetrical convention and is given by :

                                          1          2                           1       3
                                                                                                       
                                1000    2
                                                     2.z           1
                                                                         z i2 .I x − 2.I x
                                                                                   2       2           
              ln γ   *PDH
                     i          M 
                            = −             .A φ . i . ln1 + ρ.I x  + 
                                                            
                                                                     2
                                                                                                      
                                s                    ρ                1 + ρ.I 2
                                                                                       1
                                                                                                       
                                                                                                     
                                                                                      x


                                          1                3
                1 2.π.N A d s  2  e 2  2
     where A φ =             .      
                3  1000   D s .k.T 
                                       

     with:
      Aφ      : Debye Hückel constant                                                                 ()
     NA       : Avogadro number                                                                       (mol-1)
     ds       : solvent density                                                                       (g.cm-3)
     e        : electron charge                                                                       (4.802654 10-10 eu)
     kboltz   : Boltzman constant                                                                     (1.38048 10-16 erg.K-1.molécule-1)
     Ds       : solvent dielectric constant                                                           (-)
     Ix       : ionic strength of solution in mole fraction scale                                     (-)
     ρ        : minimum distance between two opposite charge ion                                      (-)

     Mixture non ideality caracterisation is made with an hydrated reference state for the ULS part of the
     model and with a non hydrated reference state for the PDH term. Thus, it is necessary to determine
     short range activity coefficient contribution with a non hydrated reference state in order to access to
     the global activity coefficient.

     The following espressions are used:
            • for water:                                             γ water .x water = γ H .x H
                                                                                          water water



                                                                          γ H .x H
              • for other species:                      γ j .x j =
                                                                            j    j
                                                                                               for j ≠ water
                                                                     (γ   H
                                                                          j   .x     )
                                                                                   H nh j
                                                                                   j


     The global activity coefficient is then computed with the following expression:

                        ln γ i = ln γ iSR + ln γ LR
www.cadfamily.com EMail:cadserv21@hotmail.com    i

The document is for study only,if tort to your rights,please inform us,we will delete
                                                 ProSim Batch                   Components and Thermodynamics - 39
      ___________________________________________________________________



     Use

     All the description parameters of the chemical reactions and/or physical balances are "pre coded"
     and thus are not to be provided by the user.
     Electrolytic reactions set for this model:


           H2O      H[+] + OH[-]                                NH4HCO3          NH4[+] + HCO3[-]
           H2O + NH3       NH4[+] + OH[-]                       NaHCO3          Na[+] + HCO3[-]
           H2O + CO2      H[+] + HCO3[-]                        Na2CO3         2Na[+] + CO3[=]
           HCO3[-]      H[+] + CO3[=]                           Ca(OH)2         Ca[2+] + 2OH[-]
           H2S     H[+] + HS[-]                                 Ca(Cl)2        Ca[2+] + 2Cl[-]
           HS[-]     H[+] + S[=]                                Na2SO4,10H2O          2Na[+] + SO4[=] + 10 H2O
           H2O + SO2      H[+] + HSO3[-]                        KCl       K[+] + Cl[-]
           HSO3[-]     H[+] + SO3[=]                            K2SO4         2K[+] + SO4[=]
           HCN       H[+] + CN[-]                               CH3COONa           Na[+] + CH3COO[-]
           NH3 + HCO3[-]       H2O + NH2COO[-]                  CaCO3         Ca[2+] + CO3[=]
           HCl     H[+] + Cl[-]                                 CaSO4         Ca[2+] + SO4[=]
           H2SO4      H[+] + HSO4[-]                            CaSO4,2H2O          Ca[2+] + SO4[=] + 2H2O
           HSO4[-]     H[+] + SO4[=]                            CaHCO3[+]          Ca[2+] + HCO3[-]
           Na2SO4      2Na[+] + SO4[=]                          CaCl[+]        Ca[2+] + Cl[-]
           (NH4)2SO4      2NH4[+] + SO4[=]                      FeSO4         Fe[2+] + SO4[=]
           NaCl      Na[+] + Cl[-]                              Fe2(SO4)3        2Fe[3+] + 3SO4[=]
           NH4Cl      NH4[+] + Cl[-]                            Fe(OH)3        Fe[3+] + 3OH[-]
           NaOH       Na[+] + OH[-]                             Fe(OH)2        Fe[2+] + 2OH[-]
           CH3COOH        H[+] + CH3COO[-]                      FeSO4,7H2O         Fe[2+] + SO4[=] + 7H2O
           (NH4)2CO3      2NH4[+] + CO3[=]                      KOH        K[+] + OH[-]
           NH4HCO3        NH4[+] + HCO3[-]                      NaBr       Na[+] + Br[-]
           NaHCO3       Na[+] + HCO3[-]                         NaNO3         Na[+] + NO3[-]
           CH3COOH        H[+] + CH3COO[-]                      HI     H[+] + I[-]
           (NH4)2CO3      2NH4[+] + CO3[=]                      I2    2I[-]




     Reference

        [1] ACHARD C.
             Modélisation des propriétés d’équilibre de milieux biologiques et alimentaires à l’aide de
             modèles prédictifs
             Thèse de l’université Blaise Pascal.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch            Components and Thermodynamics - 40
      ___________________________________________________________________


        2.7. Introduction of bulk properties

     For a single-phase reactor, you can directly enter the thermodynamic properties of the mixture
     studied. This option allows to work without the knowledge of the properties of each pure
     component of the mixture and of the choice of a thermodynamic model.

     The calculations of the mass and energy balances or of the exchange coefficients on the process side
     are then carried out from the values specified.

     To have access to this option, position the cursor in the thermodynamic window.

     Two input options are proposed for the providing of experimental thermodynamic data :

     option 1 : enter a value for each of the thermodynamic sizes required. This value will be taken into
     account and maintained constant during the calculation. It amounts to impose a specific heat duty
     (for instance), constant during the process.


                                                                                       Click to carry out the mass and
                                                                                       energy balances from the specific
                                                                                       heat values (cp) and the density
                                                                                       (Rho) provided


                                                                                       Click to carry out the calculation of
                                                                                       the exchange coefficients on the
                                                                                       process side from viscosity values
                                                                                       (Mu) and thermal conductivity
                                                                                       (Lamda) provided




           Option 2                      Option 1




     option 2 : call some files containing the values required. In such a case, specify the "key"
     component, i.e. the one whose behavior is the most appropriate compared with the behavior of the
     mixture.

     The file called must be a text-format file presenting two columns.

     In the first column, the conversion ratio of the key component is displayed, and in the second
     column the values of the property appear (Cp, Rho, Mu, Lamda).

                      The introduction of bulk properties is only possible in reactor mode and for a
                      monophasic reactor.
      Caution

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                      Prosim Batch                            Column
      _______________________________________________________________________________




                                                                    Chapter 3


                                                                       Column


     1. Introduction ...................................................................................................................................... 1

     2. Description of the column................................................................................................................ 2

         2.1. Column internals ...................................................................................................................... 2

             2.1.1. Plate .................................................................................................................................. 2

                  2.1.1.1. Hold-up ..................................................................................................................... 3

                  2.1.1.2. Pressure profile ......................................................................................................... 4

                  2.1.1.3. Efficiencies ............................................................................................................... 4

             2.1.2. Packing ............................................................................................................................. 5

         2.2. Volume ..................................................................................................................................... 9

         2.3. Initial load................................................................................................................................. 9

         2.4. Thermal device ......................................................................................................................... 9

         2.5. Feeds....................................................................................................................................... 10

         2.6. Vapor phase feed .................................................................................................................... 11

         2.7. Vapor side streams ................................................................................................................. 12

         2.8. Liquid side streams................................................................................................................. 12

     3. Chemical Reactions........................................................................................................................ 13

         3.1. Description of the reaction ..................................................................................................... 13

             3.1.1. Kinetic parameters .......................................................................................................... 15

             3.1.2. The reactional set............................................................................................................ 15

         3.2. Description of reactive plates ................................................................................................. 16


www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                      Prosim Batch                            Column
      _______________________________________________________________________________



     4. Operating steps............................................................................................................................... 17

         4.1. Type of operating step ............................................................................................................ 18

             4.1.1. Filling operation ............................................................................................................. 18

             4.1.2. Operation at infinite reflux ............................................................................................. 18

             4.1.3. Distillation ...................................................................................................................... 19

             4.1.4. Variable reflux distillation.............................................................................................. 19

         4.2. Operating modes..................................................................................................................... 20

             4.2.1. Constant heat duty .......................................................................................................... 20

             4.2.2. Variable heat duty........................................................................................................... 20

             4.2.3. Fix liquid distillate flow rate .......................................................................................... 21

             4.2.4. Fixed vapor flow rate from the boiler............................................................................. 21

         4.3. Distillate ................................................................................................................................. 21

         4.4. Feeds....................................................................................................................................... 22

         4.5. Events ..................................................................................................................................... 22

     5. Calculation ..................................................................................................................................... 25

         5.1. Run the calculation................................................................................................................. 25

         5.2. Results visualization............................................................................................................... 27

         5.3. Resume the calculation........................................................................................................... 27

         5.4. Results exploitation................................................................................................................ 28




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                         Column - 1
     _______________________________________________________________________________


     1. Introduction

     Prosim Batch, in Column mode, allows the representation of the dynamic operation of a batch
     distillation column, with a given configuration, involving mass transport between one or possibly
     two liquid phases (if the presence of a decanter has been specified), and a vapor phase circulating at
     counter current.

     The software also offers the possibility of accounting for the presence of chemical reactions in
     liquid phase in the boiler and/or on each plate.

     The mathematical model used is based on the theoretical stage concept, with the possibility of
     introducing Murphree’s efficiencies.

     The plates are numbered from top to bottom. Whatever its type, the condenser is the first plate, and
     the boiler is the Nth plate. Each plate can include a feed, a liquid side stream, a vapor side stream
     and/or a heat exchange with the external medium.

     A simulation is defined by :
          • the description of the column to be simulated
          • the description of possible chemical reactions
          • a succession of operating sequences called steps, each one of which is defined by operating
             conditions and stop criteria called events.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                      Prosim Batch                         Column - 2
      _______________________________________________________________________________



     2. Description of the column

     Click on Column to define the geometric parameters of the latter.




                                                                                           Specify the number
                                                                                           of theoretical stages
                                                                                           of the column
                                                                                           (boiler and
                                                                                           condenser
                                                                                           included)




                                                                                         Choose the type of the
                                                                                         column internals




         2.1. Column internals

     The choice of the column internals has a direct effect on the column hydrodynamic parameters, i.e.
     on the liquid hold-ups of each of the theoretical plates and on the calculation of pressure drops in
     the column.

                                                                                       Whatever the choice of the
                                                                                       column internal device
    Choose the internal device of the                                                  performed, click on each of
    column : plate or packing                                                          these three buttons




                    2.1.1. Plate

     Tick the "plate" box in internal device.

     Subsequently click on each of these three buttons : Hold-up, Pressure profile and Efficiencies.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                         Column - 3
     _______________________________________________________________________________


                       2.1.1.1. Hold-up

     In the case when some plates have been chosen as column internal devices, ProSim Batch proposes
     two models :
             Constant : constant hold-ups as the process goes on (by default)
             Plate : hold-ups evolving according to the plates characteristics during the process (give the
             initial values). The calculation is based on FRANCIS formula.
                                                                                       Choose an hold-up
                                                                                       calculation model




                                                                                      For the Plate model,
                                                                                      enter these data




                                                                                      Enter the value of
                                                                                      the condenser
                                                                                      liquid hold-up



                                                                                      Enter the value of the
                                                                                      liquid hold-up on each
                                                                                      plate




     For the input of liquid hold-ups on each plate, ProSim Batch displays the same default value for all
     the column plates.

     You are required to enter the liquid hold-up for each of the plates, and not the global hold-up value.

     For a column of 20 theoretical plates for instance, a single value is asked for and will be allocated
     from plate 2 to plate 19 (out of condenser and boiler). In order to modify this "plate interval",
     modify the value of the top plate in the interval and press "Return". ProSim Batch places the cursor
     on the following line and recalculates the value of the next interval.

     To define an hold-up on plate 3 for instance, replace 19 by 3. ProSim Batch then requires the input
     of the liquid hold-up for the plates from 4 to 19.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                         Column - 4
     _______________________________________________________________________________


                       2.1.1.2. Pressure profile

     Enter the parameters which will allow to calculate the pressure drops in the column.
     Two models are available :
             Constant : enter the pressure plate by plate,
             Perforated plate : give the characteristics of the plate to allow ProSim Batch to calculate the
             pressure on the plate below.



                                                                                              Select a model.




                                                                                              For the sieve tray model,
                                                                                              enter the total hole area.




                                                                                               Enter the condenser
                                                                                               pressure



                                                                                            Enter the pressure plate by
                                                                                            plate (constant model) by
                                                                                            using the "Pressure drop"
                                                                                            field to simplify




     The "Pressure drop" field allows to define the pressure drops for the plates whose pressure has not
     been defined.
     For a simplified input, it is possible not to enter the pressure on each of the plates and to define a
     pressure drop for the whole column.


                       2.1.1.3. Efficiencies

     Click on Efficiencies to specify the Murphree's efficiency of each of the column plates.
     The default efficiency of each of the plates is equal to 1.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                         Column - 5
     _______________________________________________________________________________


                   2.1.2. Packing

     Even if the simulation of a column with ProSim Batch is done in theoretical stages number, you can
     define some packing within a column internal device.

     The choice of a packing and the definition of these parameters will allow ProSim Batch to
     automatically calculate the liquid hold-ups and the pressure drops on each of the column plates.

     Tick the "packing" box as a column internal device.




       Click on the blue bar to obtain the list of
       packings available in ProSim Batch




     Subsequently specify the liquid hold-ups per plate, the pressure drops and the Murphree's
     efficiencies. In order to do this, respectively click on the Hold-up, Pressure profile and Efficiencies
     buttons.

     The input of hold-up is performed in the same way than for a column internal device such as a plate
     (see above).

     When a packing has been selected as a column internal device, ProSim Batch proposes two models
     for the calculation of hold-ups and pressure drops:

              Constant : hold-ups and pressure drops constant as the process goes on (by default)
              Mackowiak : hold-ups and pressure drops calculated thanks to the Mackowiak model,
              allowing a representation of dumped and structured packings. This method can be used till
              the column bottleneck point is reached.
              This choice requires the capture of the column diameter and of the packing height.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                         Column - 6
     _______________________________________________________________________________


     Packings library

     The calculation of liquid hold-ups and of pressure drops using the Mackowiak model requires the
     knowledge of the following elements :
          • internal diameter of the column
          • packing height
          • packing specific area
          • packing vaccuum fraction
          • packing characteristic K1 constant
          • packing characteristic K2 constant
          • packing characteristic u constant


     Only the first two data are asked to the user, the other ones being stored in ProSim Batch available
     packing library.

     The characteristics of these packings are the following :




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                         Column - 7
     _______________________________________________________________________________


                                                Diameter   Specific area   Void fraction      K1        K2         µ        CFl
                         Packing     Material
                                                  (mm)       (m²/m³)         (m³/m³)       Mackowiak Mackowiak Mackowiak Mackowiak
               Anneaux Pall        métal           15,         360,          0,936           3,23     -0,0343   0,5        0,5
               Anneaux Pall        métal           25,         215,          0,942           3,23     -0,0343   0,5        0,5
               Anneaux Pall        métal           25,         215,          0,956           3,23     -0,0343   0,5        0,5
               Anneaux Pall        métal           35,         145,          0,948           3,23     -0,0343   0,5        0,5
               Anneaux Pall        métal           38,         150,          0,952           3,23     -0,0343   0,5        0,5
               Anneaux Pall        métal           50,         110,          0,952           3,23     -0,0343   0,5        0,5
               Anneaux Pall        métal           58,         105,          0,97            3,23     -0,0343   0,3        0,5
               Anneaux Pall        métal           80,          78,          0,96            3,23     -0,0343   0,5        0,5
               Anneaux Pall        plastique       25,         220,          0,89            3,23     -0,0343   0,572      0,5
               Anneaux Pall        plastique       35,         160,          0,905           3,23     -0,0343   0,572      0,5
               Anneaux Pall        plastique       50,         110,          0,92            3,23     -0,0343   0,572      0,5
               Anneaux Pall        céramique       25,         220,          0,73            3,23     -0,0343   0,572      0,5
               Anneaux Pall        céramique       50,         120,          0,77            3,81     -0,0812   0,572      0,5

               Anneaux Bialecki    métal           12,         388,2         0,932           3,9      -0,0343   0,5        0,5
               Anneaux Bialecki    métal           25,         225,          0,945           3,23     -0,0343   0,5        0,5
               Anneaux Bialecki    métal           35,         155,          0,95            3,23     -0,0343   0,5        0,5
               Anneaux Bialecki    métal           50,         112,4         0,967           3,23     -0,0343   0,5        0,5
               Anneaux Bialecki    métal           53,5        110,          0,965           3,773    -0,0343   0,5        0,5
               Anneaux Bialecki    plastique       50,         115,          0,93            3,773    -0,0343   0,705      0,5

               Anneaux Glitsch     métal         0.5A          356,8         0,955           4,33     -0,092    0,247      0,5
               Anneaux Glitsch     métal          25,          234,7         0,971           3,241    -0,0733   0,247      0,5
               Anneaux Glitsch     métal          30,          168,9         0,957           4,03     -0,05     0,247      0,5
               Anneaux Glitsch     métal          34,          177,1         0,974           3,241    -0,0733   0,247      0,5
               Anneaux Glitsch     métal          34,          170,4         0,974           3,241    -0,0733   0,247      0,5
               Anneaux Glitsch     métal          2A           150,7         0,989           2,903    -0,0445   0,247      0,5
               Anneaux Glitsch     métal          3A           101,2         0,988           2,903    -0,0445   0,247      0,5
               Anneaux Glitsch     plastique      1A           196,2         0,935           3,241    -0,0733              0,5
               Anneaux Glitsch     plastique      2B           130,2         0,941           3,23     -0,0343              0,5

               Top-Pak             métal          45,          105,          0,975           2,85     -0,045    0,37       0,5
               Top-Pak             métal        45 (A1)        105,          0,956           2,85     -0,045    0,37       0,5
               Top-Pak             métal          50,          106,6         0,956                                         0,5
               Top-Pak             métal          80,           75,          0,98            2,85     -0,045    0,27       0,5

               Anneaux VSP         métal           25,         200,          0,975                              0,27       0,5
               Anneaux VSP         métal           32,         200,          0,972           3,37     -0,05     0,27       0,5
               Anneaux VSP         métal           50,         104,          0,98            3,37     -0,05     0,27       0,5
               Anneaux VSP         plastique       50,          76,          0,952           1,633    -0,05     0,221      0,55

               Anneaux Raschig     céramique        8,         550,          0,65            6,05     -0,069    1,         0,5
               Anneaux Raschig     céramique       15,         292,          0,667           6,05     -0,069    1,         0,5
               Anneaux Raschig     céramique       25,         177,          0,693           6,05     -0,069    1,         0,5
               Anneaux Raschig     céramique       35,         140,          0,71            6,05     -0,069    1,         0,5
               Anneaux Raschig     céramique       50,          98,          0,73            6,05     -0,069    1,         0,5
               Anneaux Raschig     métal           15,         350,          0,92           10,34     -0,0455   2,         0,41
               Anneaux Raschig     métal           25,         220,          0,92           10,34     -0,0455   2,         0,41
               Anneaux Raschig     métal           35,         150,          0,93           10,34     -0,0455   2,         0,41
               Anneaux Raschig     métal           50,         110,          0,95           10,34     -0,0455   2,         0,41

               Selles Intalox      céramique       25,         197,          0,704           3,8      -0,071    0,705      0,5
               Selles Intalox      céramique       38,         133,          0,743           3,8      -0,071    0,705      0,5
               Selles Intalox      céramique       50,          99,          0,77            3,8      -0,071    0,705      0,5
               Selles Intalox      plastique       25,         255,          0,89            8,11     -0,108    0,652      0,5
               Selles Intalox      plastique       38,         170,          0,91            8,11     -0,108    0,652      0,5
               Selles Intalox      plastique       50,         120,          0,91            8,23     -0,0343   0,652      0,5

               IMTP                métal           40,         128,7         0,984           3,17     -0,05     0,273      0,5

               Anneaux I-13        métal           25,         218,5         0,948           4,13     -0,0522   0,562      0,5

               Anneaux Ralu        métal           50,         105,          0,972           3,23     -0,0343
               Anneaux Ralu        plastique       38,         150,          0,934           3,4      -0,107    0,293      0,55
               Anneaux Ralu        plastique       50,          95,2         0,938                                         0,55
               Anneaux Ralu        plastique       55,         110,          0,94            3,4      -0,107    0,293      0,55




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                         Column - 8
     _______________________________________________________________________________




                                                     Diameter   Specific area   Void fraction      K1        K2         µ        CFl
                          Packing         Material
                                                       (mm)       (m²/m³)         (m³/m³)       Mackowiak Mackowiak Mackowiak Mackowiak
               ENVIPAC                  plastique       31,5        156,2         0,932           2,12     -0,02     0,424      0,55
               ENVIPAC                  plastique       32,         138,9         0,936           2,856    -0,0854   0,283      0,55
               ENVIPAC                  plastique       58,          98,4         0,961           1,326    -0,037    0,184      0,55
               ENVIPAC                  plastique       80,          60,          0,955           1,862    -0,052    0,261      0,55

               Anneaux Hiflow           métal           25,         202,9         0,962                                         0,55
               Anneaux Hiflow           métal           28,         185,          0,965           2,98     -0,066    0,268      0,55
               Anneaux Hiflow           métal           50,          92,3         0,977                                         0,55
               Anneaux Hiflow           métal           58,          97,3         0,976           2,18     -0,066    0,165      0,55
               Anneaux Hiflow           plastique       17,         275,          0,91                               0,4        0,55
               Anneaux Hiflow           plastique       25,         194,5         0,918                                         0,55
               Anneaux Hiflow           plastique       28,         190,          0,92            2,258    -0,0418   0,333      0,55
               Anneaux Hiflow           plastique       50,         110,          0,93            1,392    -0,0418   0,276      0,55
               Anneaux Hiflow           plastique       53,          84,          0,94            2,61     -0,0843   0,276      0,55
               Anneaux Hiflow           plastique       90,          65,          0,965           1,392    -0,0418   0,175      0,55
               Anneaux Hiflow           plastique     90x65          82,3         0,955           1,175    -0,0343   0,175      0,55
               Anneaux Hiflow           céramique       20,         280,          0,76            1,6       0,       0,408      0,55
               Anneaux Hiflow           céramique       35,         108,3         0,833                                         0,55
               Anneaux Hiflow           céramique       38,         110,          0,831           3,047    -0,065    0,502      0,55
               Anneaux Hiflow           céramique       50,          86,7         0,815           3,047    -0,065    0,502      0,55
               Anneaux Hiflow           céramique       75,          56,8         0,86            2,4      -0,065    0,37       0,55

               Selles Hiflow            plastique       50,          86,5         0,938           2,62     -0,069    0,293      0,55

               Hackettes (VFF)          plastique       45,         135,          0,93            2,22     -0,065    0,27       0,55

               DINPAC                   plastique       45,         135,3         0,92            2,382    -0,052    0,318      0,55
               DINPAC                   plastique       70,         110,          0,937           1,75     -0,053    0,243      0,55

               Tellerettes              plastique       25,         182,          0,9                                           0,55
               Tellerettes              plastique       70,         110,          0,93            1,65     -0,0418   0,253      0,55

               Anneaux Nor-Pac          plastique       15,         311,4         0,918                                         0,55
               Anneaux Nor-Pac          plastique       17,         300,          0,915           1,825    -0,069    0,305      0,55
               Anneaux Nor-Pac          plastique       22,         249,          0,913                                         0,55
               Anneaux Nor-Pac          plastique       25,         179,4         0,927                                         0,55
               Anneaux Nor-Pac          plastique       28,         180,          0,927           1,825    -0,069    0,205      0,55
               Anneaux Nor-Pac          plastique       35,         141,8         0,944                                         0,55
               Anneaux Nor-Pac          plastique       38,         121,1         0,94            1,825    -0,069    0,205      0,55
               Anneaux Nor-Pac          plastique       50,          90,          0,952           1,825    -0,069    0,205      0,55
               Anneaux Nor-Pac          plastique     22x27         230,          0,92            1,825    -0,069    0,255      0,55

               Montz-Pak                métal        B1-100         100,          0,987           5,835    -0,162    0,12       0,55
               Montz-Pak                métal        B1-200         200,          0,978           3,13     -0,133    0,12       0,55
               Montz-Pak                métal        B1-300         300,          0,972           2,49     -0,133    0,12       0,55
               Montz-Pak                métal        B2-500         500,          0,95            1,936    -0,133    0,091      0,615
               Montz-Pak                plastique    C1-300         300,          0,9             1,642    -0,099
               Montz-Pak                plastique    C2-200         200,          0,955           4,       -0,133    0,221      0,55

               Mellapak                 métal         250Y          250,          0,96            1,936    -0,133    0,091      0,615

               Ralu-Pak                 métal         250YC         250,          0,963           3,52     -0,25     0,08       0,615

               Ann. Bialecki ordonnés   métal           25,         275,          0,933           1,738    -0,0966   0,12       0,615
               Ann. Bialecki ordonnés   métal           50,         131,          0,958                              0,188      0,55
               Ann. Bialecki ordonnés   métal           53,         128,          0,964           2,522    -0,0966
               Ann. Bialecki ordonnés   plastique       50,         147,          0,91                               0,356      0,55

               Impulse                  céramique       50,         102,          0,83            2,61     -0,155    0,4        0,55
               Impulse                  céramique      100,          96,7         0,828

               Euroform                 plastique       50,         110,          0,936           1,92     -0,104    0,135      0,615

               GemPak                   métal        A2-T-304       202,          0,97            3,945    -0,188    0,107      0,615

               Montz gauze                             A-3          500,          0,95            0,437    0,

               Nor-Pac                  plastique     No. 3         130,          0,845           1,027    -0,224




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                         Column - 9
     _______________________________________________________________________________


        2.2. Volume

     A "constant volume" option is available. If it is selected, ProSim Batch automatically calculates a
     liquid side stream flow rate which allows to maintain a constant volume in the column boiler.



        2.3. Initial load



            Enter the value of the
            initial load here
                                                                                 An automatic normalization is possible.
                                                                                 To activate this option, tick the "Auto-
                                                                                 normalization" box.

                                                                                 Caution : during the capture of a
           Enter its composition                                                 composition, press "Return" after each
                                                                                 value entered, to allow the software to
                                                                                 calculate the sum of the compositions.




        2.4. Thermal device

     The Thermal device button allows to describe :
          • the heating and/or cooling system
          • the mixing system
          • the geometry of the vessel
          • thermal losses and inertia


     It is perfectly possible not to define this device and to declare a constant heat duty for the duration
     of the simulation (see Constant heat duty in Operating Steps).

     For the description of this thermal device, click on Thermal Device in the COLUMN
     SPECIFICATIONS window.

     The following window is displayed :




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                      Prosim Batch                        Column - 10
      _______________________________________________________________________________




                                                                                    Select the thermal device of your
                                                                                    column boiler
                                                                                    The combination of several devices is
                                                                                    authorized.




     The choice of a thermal device activates the other buttons of this window :

     Heat losses : definition of the heat losses between the column boiler and the outside environment

     Inserts : definition of a global mass immersed in the column boiler and influencing the thermal
     balance

     Mixing device : definition of the mixing device being used

     Vessel geometry : definition of the form and size of the reactor vessel

     Precisely describe all these parameters.

                The input of all the thermal device parameters is very often tedious ; perform this input
                once and for all, for all the columns to be simulated. Save each of the reactors under the
                form of a file to be able to easily carry out some simulations in all your columns
                afterwards, and this without entering the thermal devices once again.
        Tip
     For more information about the definition of the thermal device, please report to the chapter 6 of
     this manual.



        2.5. Feeds

     Click on Feeds in order to define the number of feeds, their name and the relevant plate number.

    The characteristics of each feeds (composition, pressure, temperature, flow rate, duration...) are to
    be described in the Operating Steps button.
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 11
     _______________________________________________________________________________


     However, it is compulsory to define the feeds which take place in the process to be simulated at this
     level (Column button). As a matter of fact, if during the operating steps definition, you would like
     to open a feed which has not been defined in the Column button, all the data previously entered in
     the Operating Steps button will be lost.



        2.6. Vapor phase feed

     You have to describe a buffer tank, outside the column, which is being heated and whose vapors
     are sent into the column. The flow rate, composition, temperature and pressure of the coming-in
     gases are automatically calculated by ProSim Batch from initial conditions described by the user.
     In the FEEDS window, click on Vapor phase feed.

                                                                                             Confirm the opening of the
                                                                                             feed

                                                                                             Specify the feed name
                                                                                             and the feed stage
                                                                                             number




                                                                                           Select a thermodynamic
                                                                                           model



                                                                                               Give the initial
                                                                                               temperatures and
                                                                                               pressure




                                                                                        Give the heat duty provided
                                                                                        to the tank and the heating
                                                                                        duration




     The supplying of warnings as far as the temperature and volume are concerned is compulsory.
     During the calculation, the feed will be interrupted if one of these warnings is reached.

                 The parameters of a feed in vapor phase are defined independently of the operating
                 steps. That is to say that it is not possible to open or to close this feed according to the
                 step in progress, not even to modify its initial load... . This feed will be considered
      Caution    either open of closed (according to the choice carried out) during all the simulation
                 duration.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 12
     _______________________________________________________________________________


        2.7. Vapor side streams

     Click on Vapor side streams (Column button) to define the number of vapor side streams, their
     name and the corresponding plate number.
     It is highly advised to describe the vapor side streams which are involved in the process to be
     simulated at this level. As a matter of fact, if, during the definition of the operating steps, a call is
     made to a vapor side stream which has not been defined in the Column button, all the data
     previously entered in the Operating Steps button will be lost.



        2.8. Liquid side streams

     Click on Liquid side streams to define the number of liquid side streams, their name and the
     relevant stage number.

     The flow rate, the opening or the closing of each of them is to be settled during the Operating Steps
     definition.

     It is compulsory to define the liquid side streams which are involved in the process to be simulated
     at this level (Column button). As a matter of fact, if, during the Operating Steps definition, a call is
     made to a side stream which has not been defined in the Column button, all the data previously
     entered in the Operating Steps button will be lost.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 13
     _______________________________________________________________________________




     3. Chemical Reactions

     Click on the Chemical Reactions button, active when the equipment to be modelized has been
     described, to open the CHEMICAL REACTIONS window. The description of chemical reactions in
     the columns is done in two phases :
           • description of the reactions
           • description of the plates on which reactions take place




        3.1. Description of the reaction

                                                                                         To add a new reaction : click on Add new
                                                                                         chemical reaction



                                                                                         To modify a reaction already entered : click
                                                                                         on the name of the reaction in the current list
                                                                                         then on Modify a chemical reaction



                                                                                             To delete a reaction : click on the name
                                                                                             of the reaction in the current list then on
                                                                                             Delete a chemical reaction




     The number of reactions for a same process is not limited.

     For a reversible reaction, you have to write each of both reactions.

     The Add new chemical reaction and Modify a chemical reaction buttons entail the opening of the
     SPECIFICATION OF A CHEMICAL REACTION window.

     In Column mode, chemical reactions taken into are controlled reactions.

     From a theoretical point of view, for a balanced reaction and for a controlled kinetic reaction, the
     reactions are written as follows :

                                                NC               ki        NC
                                                ∑     ν i , jR j 〈= = =〉   ∑       '
                                                                                 ν i , jPj
                                                j=1                        j=1
                    Pj      :   J product,
                    Vi,j    :   J reactant stœchiometric coefficient in the i reaction,
                    V'i,j   :   J product stœchiometric coefficient in the i reaction,
                    NC      :   Number of components.


www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                       Prosim Batch                        Column - 14
       _______________________________________________________________________________


      The controlled reactions rates are calculated in the following way :

                                                                                            NC
                                                                                                      α i,
                                                                                            Π Ai
                                                                0         (-Ea j/ RT)
                                                        rj =   kj .   e                 .
                                                                                            i=1
              with :        Eaj    :   Activation energy of the j reaction.
                            R      :   Perfect gas constant.
                            k0j    :   Frequency factor of the j reaction.
                            Ai     :   Molar fraction, or concentration of the i component.
                            T      :   Temperature.
                            ai,j   :   Partial order of the i component in the j reaction.

      The chemical equilibria are represented by the following forrmula :

                                                                 NC           R    NC             P
                                                                           α i,j             α i,j
                                                       Keq j .   Π        Ai -     Π        Ai =       0
                                                                 i=1               i=1


              with :        Keqj   :   Equilibrium constant of the j reaction.
                            R      :   Characterizes the reactants of the reaction.
                            P      :   Characterizes the products of the reaction.
                            Ai     :   Molar fraction or concentration of the j component.
                            ai,j   :   Partial order of the i component in the j reaction.

      In the SPECIFICATION OF A CHEMICAL REACTION window, enter all the data linked to the
      reaction.

      Give a name to the
      reaction


                                                                                                                Give the kinetic
                                                                                                                model chosen




 Enter the values of the
 reaction kinetic parameters.




                                                                                                             Enter the
                                                                                                             stoichiometric
                                                                                                             coefficient of the
                                                                                                             reaction




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 15
     _______________________________________________________________________________




                                           Among the data to be entered, you must determine the type of
                                           the relevant kinetic model between concentration and
                                           composition.




               3.1.1. Kinetic parameters

     Enter the kinetic parameters of each of the reactions.

     The "frequency factor" : could be given in different units.

     To modify used unit, use the button                      and modify units in the following window :




     Then enter the "activation energy" and the "heat of reaction" for each reaction.

     The value of the heat of reaction could be calculated from standard enthalpies of formation at 298 K
     or entered with a minus sign for an exothermic reaction and no sign for endothermic reaction.



               3.1.2. The reactional set

     The input of the reactional set is done as following :
     minus sign for reactants and no sign for products.
     For instance, for the reactional set A + B ! 2C, stoechiometry will be written :

            Component A : -1
            Component B : -1
            Component C : 2

    Partial orders of each component are automatically displayed after the validation of the
    stoechiometry. These orders could be easily modified by entering a new value in the corresponding
www.cadfamily.com EMail:cadserv21@hotmail.com
    field.
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 16
     _______________________________________________________________________________


     ProSim Batch performs automatically the mass balance and verify that the reaction is right balanced.
     If it is not the case, it displays, the molar weight difference between reactants and products is
     displayed.



        3.2. Description of reactive plates

     Describe the stages on which take place the reactions.



                                                                   Click on the reaction name then on Select
                                                                   reactive stages




      It is possible to declare several sections in the column
      in order to indicate that some reactions only take place
      in a given section. To modify the section, click on the
      higher bound of the interval, enter the new bound and
      press "Return". The cursor is placed on the second line.

                    Reactive stages are places where all
                    chemical reactions described in the
                    Chemical Reactions button take place.
      Attention




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 17
     _______________________________________________________________________________



     4. Operating steps

     You define here your operating conditions by elaborating a production scenario, made up of several
     operating steps, each of these one being defined by running conditions and stop criteria called
     events.

     Click on Operating Steps button, active when the Column button input has been correctly
     performed.



                                                                          Click here to create
                                                                          an operating step




                                                                             First, give a name to the
                                                                             step (8 characters as a
                                                                             maximum)




                                                                            Then select a type of steps
                                                                            among those proposed :
                                                                            Filling operation
                                                                            Operation at infinite reflux,
                                                                            Distillation,
                                                                            Variable reflux distillation.
                                                                            According to the choice
                                                                            performed, different buttons
                                                                            of this window are activated.




                 Each defined steps must have a different name.
      Caution




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 18
     _______________________________________________________________________________


        4.1. Type of operating step

     ProSim Batch allows the simulation of four types of operating steps, described below.



               4.1.1. Filling operation

     This type of step corresponds to the operations of pre-heating of the boiler and of the filling-up of
     all the plates of the column and the condenser.

     The objective is to know the filling-in time length from the characteristics of the column and the
     heating system previously described (Column button).

     When a filling operation step is selected, you have to specify the initial temperature in the column,
     the presence or not of a decanter and the condenser type.

     The data connected with the condenser and the decanter may have already been entered in the
     Column button, but you can modify them for each type of step.

     ProSim Batch authorizes the simulation of a filling operation step for a column already partially
     filled. In order to do this, click on Filled plates and specify the value of the hold-ups on each of the
     filled plates and for the condenser-decanter. As soon as a value is entered, the corresponding
     Composition button becomes active : enter the composition.

     A filling-up step does not require the determination of an end of step event. As a matter of fact,
     ProSim Batch detects the end of the column filling-up and automatically switches to the following
     step (or interrupts the simulation if the filling operation step has been the only one defined).

     If this particular operation is recommended for the first step, it is not compulsory.

     When the calculation is executed, the order of the different operating steps is required.

     If one filling operation step has been defined and if it has not been selected as the first step, ProSim
     Batch carries out the column start-up by considering it as filled and can start either in finite reflux or
     in infinite reflux.



               4.1.2. Operation at infinite reflux

     This specific step corresponds to a global returning of the condensed vapors to the top of the
     column. Thus there is no production carried out but this type of step favors the splitting of
     components within the column.

    This particular step is generally called total reflux.
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 19
     _______________________________________________________________________________


                4.1.3. Distillation

     This operating step consists in determining a reflux ratio.

     This reflux ratio (reflux flow rate/distillate flow rate) allows ProSim Batch to calculate the
     condensed part returned to the top of the column and the condensed part which is to be extracted
     from the collection tanks (distillate).

     The selection of this step requires that at least one collection tank be defined (Column button).



                4.1.4. Variable reflux distillation

     This operating step implies that ProSim Batch calculate a reflux policy which will allow to
     constantly maintain a specification linked to the purity of one component in a collection tank.

     After having selected Variable reflux distillation, click on Distillate.


                                                                        Allocate a collection
                                                                        tank to the distillate




                                                                         Indicate the interesting
                                                                         component and give the
                                                                         purity to maintain




                  For this particular step, ProSim Batch does not calculate the optimum reflux policy to
                  obtain the purity specified but the reflux policy for the constant maintenance of this
      Caution     distillate purity.

     The choice of one of these four types of steps entails the activation of different ProSim Batch
     buttons. The latter are detailed below.
     The first data to be entered are linked to the relevant operating mode.


                                                            A distillation step for instance
                                                            authorizes the following operating
                                                            modes

                                                            Select an operating mode




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 20
     _______________________________________________________________________________


        4.2. Operating modes

                4.2.1. Constant heat duty

     This operating mode allows to directly provide the heat duty supplied to the boiler, which does not
     require the description of the heating system geometric parameters. This option is often used as a
     "first approach".

     This type of operating mode is authorized for each of the four possible types of operating steps
     (filling operation, operation at infinite reflux, distillation, variable reflux distillation).



                4.2.2. Variable heat duty

     The choice of this type of operating mode entails the activation of the Thermal Device and Service
     Fluid Policy buttons.

     ProSim Batch is going to calculate the heat duty supplied according to the indications given in the
     fields of these two buttons.

     Click on Thermal Device : the parameters of the device have normally been entered in a previous
     stage (Column button ) and are displayed. If this is not the case, they can be entered at this level :
     please report to the Thermal Device description in Chapter 6.

     Then click on Service Fluid Policy and choose to work :
                                                                     either with a constant input
                                                                     temperature in your heating system.
                                                                     By default, we talk about the input
                                                                     temperature defined with the thermal
                                                                     device. To modify it, click on
                                                                     Thermal device, Parameters, Service
                                                                     fluid properties and modify the value
                                                                     of the input temperature.



                                                                      or with an imposed input temperature
                                                                      profile in the heating system. Click on
                                                                      Profile and give the time-function
                                                                      evolution of the temperature.



                  To impose an input temperature profile of the service fluid, ten points are available as
                  a maximum. The time indicated is the time elapsed from the beginning of the step.
      Caution




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 21
     _______________________________________________________________________________


                     4.2.3. Fix liquid distillate flow rate

     This type of operating mode is allowed when there is a liquid distillate, i.e. for the Distillation and
     Variable reflux distillation steps. The aim is to impose a distillate flow rate at the top of the column.

     Click on Distillate.



                                                                                              Select a collection
                                                                                              tank
     Enter the value of
     the distillate liquid
     flow rate




                                                                                              Active for a variable
                                                                                              reflux distillation




                     4.2.4. Fixed vapor flow rate from the boiler

     This type of operating mode is authorized when there is a liquid distillate, i.e. for the Distillation
     and Variable reflux distillation steps. It allows not to describe the thermal device and the service
     fluid policy.

     ProSim Batch calculates the profile of the heat duty to be supplied to maintain the vapor flow rate at
     the specified value.



         4.3. Distillate

     This button is used for the definition of a component purity to be maintained (see variable reflux
     distillation), for the definition of a distillate liquid flow rate (see fix distillate fluid flow rate) and for
     the determination of the collection tank allocated to the distillate.

     In such a way, it is possible to define several collection tanks (Column button) and to allocate the
     distillate to the different tanks, in several steps.

     Example :               Step 1 : filling operation (no collection tank)
                             Step 2 : distillation (tank 1)
                             Step 3 : variable reflux distillation (tank 2)


www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 22
     _______________________________________________________________________________


        4.4. Feeds

     If one or several feeds have been previously described (Column button), you have to declare them
     opened or closed at the operating steps level, and, if they are open, their characteristics must be
     defined.

     By default, during the creation of a new file, any feed is always closed.
     To open it, click on Feeds, select the relevant feed and click on the "Open" box.

                                                                 Variable feed flow rate, available only in
                                                                 Reactor mode




                                                                     Enter the feed temperature and
                                                                     pressure


                                                                        Enter the feed flow
                                                                        rate and its
                                                                        composition




                                                                      Automatic
                                                                      normalization of the
                                                                      compositions




     To close a feed previously opened, untick the "open" box in the Feeds button.

     To modify the parameters of an open feed (change of the flow rate or of the composition for
     instance), untick then tick the "open" box once again.

                 During the creation of a new file, the parameters of an operating step are
                 systematically reused for the following step. For example, if you begin your
      Caution    simulation by an operating step in which a feed is open, the feed will be equally open
                 during the creation of the second operating step.



        4.5. Events

     The events allow to record the end of an operating step in order either to stop the simulation or to
     switch to another step.

     To have access to the definition of these events, click on Events button, located at the bottom of the
     GENERAL SPECIFICATION OF AN OPERATING STEP window.
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 23
     _______________________________________________________________________________


     For a same operating step, you can determine up to 5 different events. The first event reached will
     be taken into account during the calculation.

     By default, during the creation of a new step for instance, a time event equal to 110 minutes is
     displayed and taken into account by ProSim Batch.



                                                                                     The events described are reminded
                                                                                     by means of a text.


                                                                                Determine the action to perform when
                                                                                the event will be reached :
                                                                                Stop the simulation
                                                                                Do : switch to another step (specify the
                                                                                name of the following step)
                                                                                Continue : carries on the simulation




     To determine an event, click on modify (the event by default).

                                                                             The list of available events is
                                                                             displayed. The available events
                                                                             depend on the operating mode
                                                                             selected.
                                                                             Choose the nature of the event.




                                                                                  Give the value of the event

                                                                            For some particular events
                                                                            (concentration, fraction, partial load),
                                                                            some extra parameters must be
                                                                            supplied (relevant component and unit)




     Upward and downward value :


www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 24
     _______________________________________________________________________________


     The value of the event can be exactly reached (equal), but also in a upward (>) or a downward (<)
     way.

     Click on the following button

     Select the inferior or superior sign.

     Example : If the temperature in the reactor is > to 75°C, then switch to the following step.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 25
     _______________________________________________________________________________



     5. Calculation

         5.1. Run the calculation

     Click on the Run button in the main ProSim Batch window, to open the CALCULATION window :




     Execute : allows to run the calculation.

     Its is then asked what is the first step. If the choice is the filling step, ProSim Batch will ask if you
     want to simulate only the filling step. If not the second step has to be defined (the other steps will be
     chained automatically).

     After that ProSim Batch opens the following window :

                                                                                             Indicate the time
                                                                                             between each output : for
                                                                                             instance one point each
                                                                                             two minutes


    Select the variables
    to be printed in the
    results file and to be                                                               With the right button of the
    graphically                                                                          mouse, select the interesting
    displayed at the end                                                                 components
    of calculation




                                                                                               Enter the number of
                                                                                               integration steps between
                                                                                               two traced points




     Variables selected in the REPORT SETUP window will be displayed graphically at the end of the
     calculation and printed in the results file.

    The time between each output represents the time step for which all the profiles in the column
www.cadfamily.com EMail:cadserv21@hotmail.com
    (temperature, flowrate, enthalpy, composition) are printed in the results file.
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 26
     _______________________________________________________________________________


     The number of integrating points between two tracing points represents the frequency for which the
     user selected variables are printed in the results file and in the spreadsheet compatible files (see
     results exploitation).

     When variables to be traced have been selected click on validate. An initialization is done, the
     calculation starts.


                                                                                   Stop the calculation

                                                                                    Freeze the calculation

                                                                                 Print the window


                                                                                    Becomes active at the
                                                                                    end of calculation and
                                                                                    allows to see the results
                                                                                    under a graphic form

                                                                                   To modify the curve
                                                                                   colors




     Variables traced during the calculation are the concentration of each component in the column as
     function of time, load in the boiler, heat duty supplied to the boiler, time since the beginning of the
     simulation, time since the beginning of he step, reflux ratio, produced quantity in collection tanks,
     distillate flow rate. All these parameters are time-dependant and can not be modified during the
     calculation. On the top of the screen the title corresponds to the text given in the SYNOPSYS button.

     The displayed curves represent the evolution of mass or molar fractions of each component, on each
     plate as a function of time.

     If the tick "Events" is active, they are displayed at the screen bottom when reached, also with the
     beginning of regulations.

     The calculation is over when the Close button becomes active and when "End of calculation"
     appears in the "Events" window.

     Click on Close to obtain the results under a graphical form.



www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 27
     _______________________________________________________________________________


        5.2. Results visualization




         Use these
         buttons to
         display
         the next
         or
         previous
         graph




                                               Display or not the   Print the active       To quit the graph
                                               legend               window                 consultation



     A zoom function is available. Press the "Shift" key of your computer and, in the same time, select
     with the mouse the desired zone.
     This operation could done several times. To go back, press "Shift" and click on the graph.


        5.3. Resume the calculation

     To save time, it is possible to resume the calculation by a given step.
     If this step is a variable reflux step, ProSim Batch will start directly the calculation.
     For other steps, ProSim Batch will display the following screen :




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     Prosim Batch                        Column - 28
     _______________________________________________________________________________


     "at infinite reflux " : steady-state is established, considering all the condensed vapors are send back
     at the top of the column.

     "with a purity specification in the distillate" : a reflux ratio is determined to maintain, at the
     beginning of the simulation, a given composition at the top of the column.

     "from a steady-state simulation" : the simulation begins with process conditions established in
     steady-state simulation, with the ProSim simulator.

     "from a step already simulated" : choose a step in the proposed list. The profile already calculated at
     the end of the preceding calculation will be the initial profile for the new calculation.
     The steps displayed in the list are only the last calculation steps.


        5.4. Results exploitation

     At the end of the calculation, ProSim Batch comes back on the window CALCULATION and offers
     following possibilities for the results exploitation :

     Back to main screen : allows to return in the ProSim Batch main window. If a calculation has been
     performed, choose the results file to be saved. ProSim Batch proposes five different files, available
     as function of the active mode :
     In Column, you can choose to save :
           • The key-word input file : it is the file generated by your input data under the graphical
              interface. When you run a calculation, ProSim Batch reads this file and performs
              calculations.
           • The historic file : contains all information's on possible problems encountered during the
              calculation.
           • The results (report) is a text format file containing all results of the calculations. Using this
              format, you can open the results file under classical text treatment programs (Word, Lotus,
              Works,...).
           • The results file "Excel" : generate a file format compatible with Excel (.xls). the file
              generated is stored in the installation directory of ProSim Batch.
           • The results file "Lotus 123" : generate a file format compatible with Lotus (.prn). the file
              generated is stored in the installation directory of ProSim Batch.

     Edit report : the results file is displayed under text editor. It includes the key-word input file and the
     complete results file.

     Print report : the results file is printed without being opened.

     Setup report : come back in the REPORT SETUP window.


www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                       ProSim Batch                          Reactor
        _______________________________________________________________________________


                                                                      Chapter 4

                                                                         Reactor

       1. Introduction ...................................................................................................................................... 1

       2. Description of the reactor................................................................................................................. 1

           2.1. Warnings .................................................................................................................................. 2

           2.2. Initial load................................................................................................................................. 2

           2.3. Initial conditions....................................................................................................................... 3

           2.4. Condenser................................................................................................................................. 3

               2.4.1. Geometry .......................................................................................................................... 4

               2.4.2. Service fluid...................................................................................................................... 5

               2.4.3. Pressure drops................................................................................................................... 6

               2.4.4. Calculation step of the condenser..................................................................................... 6

           2.5. Feeds (number and name) ........................................................................................................ 6

           2.6. Vapor side streams ................................................................................................................... 6

           2.7. Production - liquid side streams ............................................................................................... 7

           2.8. Thermal device ......................................................................................................................... 7

       3. Chemical Reactions.......................................................................................................................... 9

           3.1. Kinetic parameters.................................................................................................................. 13

           3.2. The reaction scheme............................................................................................................... 14

       4. Operating steps............................................................................................................................... 15

           4.1. Operating mode ...................................................................................................................... 15

               4.1.1. Specified TR without thermal device ............................................................................. 15

               4.1.2. Specified TR with thermal device .................................................................................. 16

               4.1.3. Constant heat duty .......................................................................................................... 18

               4.1.4. Variable heat duty........................................................................................................... 18

         4.1.5. Variable heat duty at specified Tj ................................................................................... 18
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                          Reactor
      _______________________________________________________________________________


         4.2. Feeds....................................................................................................................................... 19

         4.3. Pressure .................................................................................................................................. 20

         4.4. Side streams............................................................................................................................ 20

         4.5. Activation and deactivation of the condenser ........................................................................ 21

         4.6. Thermal device ....................................................................................................................... 21

         4.7. Events ..................................................................................................................................... 22

     5. Calculation ..................................................................................................................................... 24

         5.1. Run the calculation................................................................................................................. 24

         5.2. Results visualization............................................................................................................... 25

         5.3. Results exploitation................................................................................................................ 25




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                       Reactor - 1
      _______________________________________________________________________________


     1. Introduction

     ProSim Batch is used to model the dynamic operation of a batch reactor, with a given configuration,
     involving chemical reactions controlled by kinetic laws and/or at thermodynamic equilibrium in a
     pseudo-homogeneous phase.
     To achieve the simulation, you have to :
           • describe the reactor and all connected equipment's (condenser, decanter,...)
           • describe each chemical reactions involved in the process, giving the kinetic parameters and
             constants allowing to represent chemical equilibria. If these parameters are unknown, a
             specific mode allows to identify them from experimental data (see chapter 5).
           • describe the operating conditions : a simulation session is defined by a set of operating
             sequences called operating steps. Each operating step is defined by operating conditions
             (feeds, heating or cooling system,...) and time or state events which stops the step or permit
             to switch to the next one.



     2. Description of the reactor


     In Reactor mode, click on the Reactor button, active when COMPONENTS have been already
     defined (see chapter 2).




                                                                                The first step consists in
                                                                                carrying out the choice
                                                                                between a monophasic
                                                                                liquid, monophasic gas or a
                                                                                diphasic liquid-vapor reactor
                                                                                (calculation mode).
                                                                                In the case of a diphasic
                                                                                liquid-vapor system, enter
                                                                                the type of reactor afterwards
                                                                                by making a choice between
                                                                                the following options : open
                                                                                reactor or closed reactor
                                                                                (with or without condenser)




     The choice of the calculation mode (monophasic liquid, monophasic gas or diphasic) and of the type
     of reactor (open, closed, with or without condenser) entails the activation or the deactivation of
     some particular buttons.

    For instance, considering a diphasic closed reactor (with or without condenser) , the Head Space
    button becomes active. Determine the head space of the reactor. Three possibilities are available :
    air, nitrogen or other (enter the composition). The total volume input field becomes active as well :
www.cadfamily.com EMail:cadserv21@hotmail.com
    enter the total volume of the reactor (liquid phase + vapor phase).
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                       Reactor - 2
     _______________________________________________________________________________


     If the selection concerns a diphasic reactor with condenser, the Condenser and Decanter buttons
     become active.

     Independently of the selection performed for the calculation mode and the type of reactor, some
     parameters of the REACTOR SPECIFICATION window are to be entered compulsorily (ProSim
     Batch displays some warnings if you forget to do so).

     The different parameters to be entered as far as the description of the reactor is concerned are the
     following :


        2.1. Warnings

     Define some minimal and maximal warnings for the temperature and the total volume in the reactor.
     Since ProSim Batch calculates these two variables, the simulation will be interrupted if one of the
     warnings is reached. To enter these warnings, place the cursor on the minimal warning regarding the
     temperature, enter the value then validate by using the "Return" key of your keyboard. The cursor is
     then placed on the maximal value : enter the maximal value.
     Perform the same operation for the warnings concerning the volume.



                    The warning concerning the minimum volume must be superior to zero
     Caution



        2.2. Initial load

     Click on Initial load



            Enter the value of the
            initial load here


                                                                               An automatic normalization is possible.
                                                                               To make this option active, tick the
                                                                               "Auto-normalization" box.
            Enter its composition
                                                                               Caution : during the capture of a
                                                                               composition, press "Return" after each
                                                                               value entered, to allow the software to
                                                                               calculate the sum of the compositions.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                       Reactor - 3
     _______________________________________________________________________________


        2.3. Initial conditions

     Enter the initial temperature and pressure values of the reactor to be simulated on the left side of the
     bottom of the REACTOR SPECIFICATION window.



        2.4. Condenser

     This button is only active for the diphasic calculation mode and the type of the reactor closed with
     condenser.

     If this selection is performed, the SOUTVAP and SOUTLIQ names appear under the Condenser
     button. They respectively designate the vapor and liquid flows coming out from the condenser.

     To modify the name of these output flows, place the cursor on the left side of the field, for the first
     letter of the name, and tape Ctrl K. Enter the new name and validate by using "Return".

     To describe the relevant condenser, click on the Condenser button.



                                                                  The total condenser could be activated only in
                                                                  Column mode

                                                                                  Give the number of stages of the
                                                                                  condensation



                                                                                Describe one after the other the
                                                                                characteristics of each of the
                                                                                condensation stages




     For each condensation stages, ProSim Batch integrates several levels of input for the description of
     the condenser.

     To have access to these possibilities, click on 1st stage and/or on 2nd stage.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                       Reactor - 4
      _______________________________________________________________________________


               2.4.1. Geometry




       Three options for the description of the condenser :

         1.   fix an heat exchange area and a global heat exchange coefficient

         2.   fix a global heat exchange coefficient and give the geometry of
              the condenser for the heat exchange area calculation

         3.    calculate the heat exchange area and the global heat exchange
              coefficient




     These three options have been developed in order to be able to carry out some calculations whatever
     the type of condenser being used and the level of knowledge about these geometric parameters.

     In this way, the description of the condenser geometric parameters only applies to tube-shell heat
     exchangers, according to the TEMA E nomenclature. For the modelization of a plate-and-joint type
     condenser, use the option 1.

     1/ Tick the "at specified A and U" box.
     The heat exchange area (A) and the global heat exchange coefficient (U) are to be entered. Place the
     cursor in the first data input field, enter the value of the heat exchange area, validate by using the
     "Return" key and enter the value of the global heat exchange coefficient. The Geometry button is
     automatically deactivated. ProSim Batch does not perform the calculation of the heat exchange area
     and of the global heat exchange coefficient (it takes into account the values entered).

     2/ Only tick the "at specified U" box.
     If the option 1 had been previously chosen for this condensation stage, first untick the "at specified
     A and U" box. Enter the value of the global heat exchange coefficient and click on Geometry to give
     the condenser geometric parameters. These parameters will allow ProSim Batch to calculate an heat
     exchange area.

     3/ Do not tick "at specified A and U" nor "at specified U".
     The calculation of the heat exchange area and of the heat exchange coefficient is performed by the
     software : click on Geometry to give the geometric parameters of the condenser. In such a case, the
     condenser is necessarily a tube-shell exchanger, of TEMA E type.

     Whatever the option selected, enter then the parameters linked to the Service Fluid as well as some
     possible pressure drops.

    You are required to describe each condensation stage in such a way ; the stages can display some
    different characteristics (simulation from the 1st stage with an exchange area and an exchange
    coefficient given and from the 2nd stage described by its geometry with a fixed or calculated
www.cadfamily.com EMail:cadserv21@hotmail.com
    exchange coefficient). In the same way, different service fluids can be used for each of the stages.
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                       Reactor - 5
     _______________________________________________________________________________




            2.4.2. Service fluid

     The description of the service fluid of each condensation stage is compulsory if a condenser has
     been defined. Click on Service Fluid.

                                                                                    The condensing
                                                                                    steam is only
                                                                                    available in Column


                                                                                Select your service fluid :
                                                                                Water or Other.
                                                                                For the water, just enter the
                                                                                input temperature and the
                                                                                mass flowrate.
                                                                                For the fluid "Other",
                                                                                consult the library, clicking
                                                                                on Load fluid.
                                                                                Select your fluid and enter
                                                                                its input temperature and its
                                                                                mass flowrate.




     The service fluid library contains the following :

     Mineral oils : Transcal 40, Transcal 65, Transcal 80, Transcal 165, Thermelf 32, Thermelf 100,
     Thermelf 320, Mobiltherm 603, Thermia C, Thermia E, Seriola SY 3200, Seriola 1100, Seriola
     2100, Seriola 6100.

     Other : Breox HTF 14, Gilotherm ADX 10, Gilotherm ALD, Gilotherm delta, Gilotherm DO,
     Gilotherm D12, Gilotherm RD, Gilotherm TH, O-Terphenyle, OMD Terphenyle, OMP Terphenyle,
     OM2 Terphenyle, Dowtherm A, Dowtherm G, Dowtherm J, Dowtherm LF, Dowtherm Q, Thermia
     sol, Syltherm 800, 200 Fluide/20cst, Essotherm 500, Essotherm 550, Marlotherm L, Marlotherm N,
     Marlotherm S, Santotherm 44, Santotherm 55, Santotherm 60, Santotherm 66, Santotherm 75,
     Santotherm 88, Santotherm VP 1, Ethylene glycol, Ethylene glycol 20%, Ethylene glycol 40%,
     Ethylene glycol 60%, Ethylene glycol 80%, Propylene glycol, Propylene glycol 20%, Propylene
     glycol 40%, Propylene glycol 60%, Propylene glycol 80%.

     The same library is available for the description of the service fluid used in the heating/cooling
     device (see corresponding chapter).

    It is possible to describe a service fluid in the cas where it does not exist in the ProSim Batch
    library.
    Select "Other", enter the properties in two temperature points. For a more accurate result and if
    possible, choose some temperatures close to the input-output conditions of the condenser.
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                       Reactor - 6
     _______________________________________________________________________________


     The number of properties to be provided depends on the selection performed during the definition
     of the condensation stage parameters.
     If the "at specified A and U " options or at specified U have been chosen, ProSim Batch only
     requires the mass specific heat of the fluid.
     If none of the above-mentioned two options have been chosen, ProSim Batch asks for the following
     properties : mass specific heat, density, viscosity, thermal conductivity.
     If you have these properties at your disposal only for one temperature, enter the same values in both
     columns.


            2.4.3. Pressure drops

     The calculation of pressure drops on the shell side in the condenser is not automatically carried out
     by ProSim Batch.

     For the taking into account of these pressure drops, directly enter the value of the latter in the
     corresponding field (Condenser, 1st or 2nd stage).



            2.4.4. Calculation step of the condenser

     As soon as the geometry of the condenser is asked for, the "Calculation step" field becomes active.
     The value of this field corresponds to the number of calculation steps performed by ProSim Batch
     for the calculation of the heat exchange area and/or the global heat exchange coefficient of the
     condenser. Increasing the value of this path amounts to perform a more accurate calculation but also
     a longer one. It is advised not to modify the default value, since the influence of the calculation step
     on the result obtained is negligible.



        2.5. Feeds (number and name)

     Click on Feeds to define the name and the number of feeds involved in the process.
     These feeds can be liquid as well as vapor or liquid-vapor ; their physical state is automatically
     calculated by ProSim Batch .
     The characteristics of each of the feeds (composition, pressure, temperature, flow rate, duration,...)
     are to be described at the Operating Steps level.
     However, it is compulsory to define the feeds which are involved in the process to be simulated at
     this level. As a matter of fact, if during the definition of the Operating Steps, you decide to act on a
     feed which has not been defined in the Reactor button, all the data previously entered in the
     Operating Steps button will be lost.

        2.6. Vapor side streams

    Click on Vapor outputs to define the name and the number of vapor side streams involved in the
www.cadfamily.com EMail:cadserv21@hotmail.com
    process.
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                       Reactor - 7
     _______________________________________________________________________________


     It is highly advised to describe the vapor side streams involved in the process to be simulated at this
     level. As a matter of fact, if during the definition of Operating Steps, you decide to act on a side
     stream which has not been defined in the Reactor button, all the data previously entered in the
     Operating Steps button will be lost.

                 For the simulation of an open type liquid-vapor diphasic reactor, the capture of a
                 vapor output is compulsory.
     Caution



        2.7. Production - liquid side streams

     Click on Productions to define the name and the number of liquid side streams involved in the
     process.
     These eventual side streams take place at the level of the boiler, and the flow rate, the opening or the
     closing of each of them is to be settled during the definition of the Operating steps.
     It is compulsory to define the liquid side streams which occur in the process to be simulated at this
     level. As a matter of fact, if during the definition of the Operating Steps, you decide to act on a side
     stream which has not been defined in the Reactor button, all the data previously entered in the
     Operating Steps button will be lost.



        2.8. Thermal device

     The Thermal device button allows to describe :
          • the heating and/or cooling system
          • the mixing system
          • the geometry of the vessel
          • the heat losses


     It is perfectly possible not to define this device and to declare a constant heat duty for the duration
     of the simulation (see Constant heat duty in Operating Steps).

     For the description of this thermal device, click on Thermal Device in the REACTOR
     SPECIFICATIONS window.
     The following window is displayed :




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                       Reactor - 8
     _______________________________________________________________________________




                                                                                     Select the thermal device of your
                                                                                     reactor.
                                                                                     The combination of several devices is
                                                                                     authorized.




     The choice of a thermal device activates the other buttons of this window :

     Heat losses : definition of the thermal losses between the reactor and the outside environment
     Inserts : definition of a global mass immersed in the reactor and influencing the thermal balance
     Mixing device : definition of the mixing device being used
     Vessel geometry : definition of the form and size of the reactor vessel

     Precisely describe all these parameters.

                The input of all the thermal device parameters is very often tedious ; perform this input
                once and for all, for all the reactors to be simulated. Save each of the reactors under the
                form of a file to be able to easily carry out some simulations in all your reactors
                afterwards, and this without entering the thermal devices once again.
        Tip

     For more information about the definition of the thermal device, please report to the chapter 6 of
     this manual.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                       Reactor - 9
      _______________________________________________________________________________



     3. Chemical Reactions

     Click on the Chemical Reactions button, active when the equipment to be modelized has been
     described.




     The distinction simple reaction(s) - complex reaction(s) allows to dissociate homogeneous (simple)
     and heterogeneous reactions (complex).
     The kinetic model relating to this two reaction types are in different and described hereafter.

     Simple reactions

     Click on Simple reaction(s) to open the window CHEMICAL REACTIONS. The management of
     the different reactions is done in this window.

                                                                      To add a new reaction : click on Add new
                                                                      chemical reaction



                                                                      To modify a reaction already entered : click
                                                                      on the name of the reaction in the current list
                                                                      then on Modify a chemical reaction



                                                                        To delete a reaction : click on the name
                                                                        of the reaction in the current list then on
                                                                        Delete a chemical reaction




     The number of reactions for a same process is not limited.
     For a reversible reaction, you have to write each of both reactions.
     The Add new chemical reaction and Modify a chemical reaction buttons entail the opening of the
     window SPECIFICATION OF A CHEMICAL REACTION window.

     You have to describe in this window the chemical reactions of the process.
     Two main types of chemical reactions are taken into account by ProSim Batch Réacteur :
          • the reactions controlled by a kinetic law
          • the balanced reactions


    From a theoretical point of view, for a balanced reaction and for a controlled kinetic reaction, the
www.cadfamily.com EMail:cadserv21@hotmail.com
    reactions are written as follows :
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                      Reactor - 10
     _______________________________________________________________________________



         NC                    ki       NC
         ∑      ν i , jR j 〈= = =〉      ∑        ν 'i , jPj
          j=1                            j=1
                      Pj          :     J product,
                      Vi,j        :     J reactant stœchiometric coefficient in the i reaction,
                      V'i,j       :     J product stœchiometric coefficient in the i reaction,
                      NC          :     Number of components.

    The controlled reactions rates are calculated in the following way :

                                               NC
                                                         α i,
                                               Π Ai
                   0         (-Ea j/ RT)
           rj =   kj .   e                 .
                                               i=1
         with :       Eaj         :     Activation energy of the j reaction.
                      R           :     Perfect gas constant.
                      k0j         :     Frequency factor of the j reaction.
                      Ai          :     Molar fraction, or concentration of the i component.
                      T           :     Temperature.
                      ai,j        :     Partial order of the i component in the j reaction.




    The chemical equilibria are represented by the following formula :

                     NC           R     NC           P
                              α                 α
           Keq j .   Π       Ai i,j -   Π      Ai i,j =    0
                     i=1                i=1


         with :       Keqj        :     Equilibrium constant of the j reaction.
                      R           :     Characterizes the reactants of the reaction.
                      P           :     Characterizes the products of the reaction.
                      Ai          :     Molar fraction or concentration of the j component.
                      ai,j        :     Partial order of the i component in the j reaction.

    For the balanced reactions, two models are proposed to calculate the variation of the equilibrium
    constants in the balanced reactions according to the temperature :

           * polynomial form : Keqj = a1 + a2.T + a3.T2 + a4.T3

           * logarithmic form : Ln(Keqj) = a1 + a2 / T + a3.Ln(T) + a4.T
                   a1, a2, a3, a4 : constants in the equilibrium constant expression.
    In the SPECIFICATION OF A CHEMICAL REACTION window, choose between controlled
    reaction and reaction at equilibrium then enter all the data linked to the reaction.
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                       ProSim Batch                      Reactor - 11
        _______________________________________________________________________________



Give a name to the reaction                                                                    Specify whether you deal
                                                                                               with a kinetics-controlled
                                                                                               reaction or with a reaction
                                                                                               at equilibrium

                                                                                                     Give the kinetic
                                                                                                     model chosen

  Enter the values of the
  reaction kinetic parameters.




                                                                                                 Enter the reaction
                                                                                                 scheme of the
                                                                                                 reaction




                                             Among the data to be entered, you must determine the type of
                                             the relevant kinetic model. For a reaction at equilibrium, the
                                             Instantaneous kinetic model is not available




       Complex reactions

       This reactions are the heterogeneous catalysis reactions. In this catalysis occurs a contact between
       the fluid (reaction mixture) and a solid catalyst. Even if the mechanism is almost the same, in its
       individual steps, than homogeneous reactions, the appearance of a new phase involves a specific
       kinetic model.
       The catalytic cycle could be resumed in five different steps :
              • products arrival on the catalyst (diffusion)
              • the reactive adsorption on the catalyst
              • the reactive transformation
              • the desorption
              • the draining of products (diffusion)


       Diffusion steps being very fast, the reaction rate expression of the catalytic reactions, will take into
       account only the adsorption, transformation and desorption steps.

       The following expression, well known under the name Langmuir-Hinshelwood-Hougen-Watson,
       allows to take into account the most met reactions :

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                      Reactor - 12
     _______________________________________________________________________________


                                                NRe ac tan t    1 NPr oducts α j  
                                               k ∏ Ai i −  . ∏ A j  
                                                              α

                                                 i =1          K                 
                                                                     j =1        
                                          r=                                     NSite
                                                      NC                    
                                                                  ( )
                                                     1 + ∑ k i . A i
                                                                        di
                                                                             
                                                     
                                                         i =1               
                                                                             


     with : A i :      Concentration of the i component if liquid phase
                       Partial pressure of the i component if gas phase
            k:         Frequency factor
            K:         Thermodynamic equilibrium constant
            ki :       Adsorption coefficient of the i component
            αi :       Order of the i component in the reaction
            αj :       Order of the j component in the reaction
             di :      Adsorption type of the i component
                               (1/2 if dissociative adsorption)
                               (1 in other case)
             N Site : Number of sites adsorbed by the components
             N Réactif : Reactive number
             N Pr oduit : Products number
             NC :         Components number

     It is then necessary to detail some specific terms like :

     The adsorption coefficient

     It is equal to the ratio of the constants of reverse reactions rate. It is a kind of equilibrium constant,
     depending on the mixture, the adsorber and varying with the temperature. This coefficients are
     varying following the Van't Hoff law :

                                                                  λ 
                                                    k i = k 0 .exp i 
                                                            i      RT 
     with : λi : heat of adsorption

     The pressure does not have any influence on the coefficient value.

     Unit : the reverse of a pressure or concentration (depends on the mixture physical state).

     The thermodynamic equilibrium constant

     It could be defined as following :




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                      Reactor - 13
     _______________________________________________________________________________


                                                                      N Re ac tan t

                                                                         ∏            ki
                                                                          i =1
                                                    K = K Re action   N Pr oducts

                                                                        ∏             ki
                                                                         i =1




     with : K              : thermodynamic equilibrium constant
            ki             : adsorption coefficient of the i component
            KReaction      : reaction rate constant defined by
                                                                                    k −r
                                               k
                             K Re ac tan t   = r        Re ac tan t                        Pr oducts
                                              k−r                                     kr



     The temperature influences the reaction rate and promote the reaction between adsorbed substances.

                                                                                     − E
                                      Arrhénius law                   k r = k 0 .exp    
                                                                                     RT 

     Unit : depends on the reactant and products number



        3.1. Kinetic parameters

     Enter the kinetic parameters of each of the reactions.
     The "frequency factor" : could be given in different units.

     To modify used unit, use the button                                and modify units in the following window :




     Then enter the "activation energy" and the "heat of reaction" for each reaction.
     The value of the heat of reaction could be calculated from standard enthalpies of formation at 298 K
     or entered with a minus sign for an exothermic reaction and no sign for endothermic reaction.


www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                      Reactor - 14
     _______________________________________________________________________________


     For complex reactions, the number of adsorption sites is 1 by default. To change this value, click on
     Other parameters in the window SPECIFICATION OF A CHEMICAL REACTION.



        3.2. The reaction scheme

     The input of the reaction scheme is done as following :
     minus sign for reactants and no sign for products.
     For instance, for the reaction scheme A + B ! 2C, stoechiometry will be written :

            Component A : -1
            Component B : -1
            Component C : 2

     Partial orders of each component are automatically displayed after the validation of the
     stoechiometry. These orders could be easily modified by entering a new value in the corresponding
     field.
     ProSim Batch performs automatically the mass balance and verify that the reaction is right balanced.
     If it is not the case, it displays, the molar weight difference between reactants and products.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                      Reactor - 15
     _______________________________________________________________________________




     4. Operating steps

     You define here your operating conditions by elaborating a production scenario, made up of several
     operating steps, each of these one being defined by running conditions and stop criteria called
     events.
     Click on Operating Steps button, active when the Reactor button input has been correctly
     performed.



                                                                           Click here to create
                                                                           an operating step




                                                                          First, give a name to the step (8 characters as a
                                                                          maximum).

                                                                          Select a thermodynamic model

                                                                          Then select a operating mode among those
                                                                          proposed :

                                                                          FixTR without thermal device
                                                                          Fix TR with thermal device
                                                                          Fix thermal flow
                                                                          Variable thermal flow
                                                                          Variable thermal flow at fix Tj

                                                                          According to the choice performed, different buttons
                                                                          of this window are activated.




        4.1. Operating mode

            4.1.1. Specified TR without thermal device

    TR means Temperature in the reactor.
    This operating mode then corresponds to an isothermal mode, or to an imposed temperature profile
    mode.
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                      Reactor - 16
     _______________________________________________________________________________


     Without thermal device implies that the heat duty supplied to the reactor is unknown and that it will
     have to be calculated by ProSim Batch to maintain the specified temperature in the reactor.
     Click on the TR red button, on the left side at the top of the reactor.
     Two possibilities are proposed :
           • maintain of a given temperature at the same level : directly enter the value required
           • maintain of a given profile at the same level : enter the temperature profile. First specify
              the time in hours, press the "tab" key to enter the value of the relevant temperature, then
              validate the input line by using "Return". Press Validate at the end of the data input.

                 The number of temperature points is limited to 10. The temperature profile thus
                 imposed is only valid for the step in progress, then carefully verify that the time of
     Caution     your temperature "ramp" does not exceed the global time of your step.

     In both cases, ProSim Batch will calculate the profile of the heat duty to be provided to the reactor
     in order to respect the temperature constraints.



            4.1.2. Specified TR with thermal device

     This operating mode is the same than for a specified TR without thermal device (isothermal or with
     an imposed temperature profile) but, in this case, a thermal device is described and the service fluid
     flow rate and input temperature will be fitted to respect the settled temperature or the imposed
     temperature profile.
     When this mode is selected, the Thermal Device button is activated. Click on it and enter all the
     geometric parameters of the thermal device. If this input has already been performed (Reactor
     button) the parameters are displayed.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                      Reactor - 17
     _______________________________________________________________________________


     Click on the TR red button, on the left side at the top of the reactor.
     Two possibilities are proposed :




     Ideal regulation : this regulation doe not take into account the real parameters of the regulation
     system. Possible controls are the following :
            - maintain of a given temperature at the same level: directly enter the value required
            - maintain of a given profile at the same level : enter the temperature profile. First specify the
     time, press the "tab" key to enter the value of the relevant temperature, then validate the input line
     by using "Return". Press Validate to confirm.




                                                                       To maintain the imposed temperature or temperature
                                                                       profile, choose to regulate either the input service fluid
                                                                       temperature, or its flow rate.




                  The number of temperature points is limited to 10. The temperature profile thus
                  imposed is only valid for the step in progress, then carefully verify that the time of
     Caution      your temperature "ramp" does not exceed the global time of your step.



     Real control




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                      Reactor - 18
     _______________________________________________________________________________




                                                                                      Give the set
                                                                                      point value




                                                                                      Choose a control
                                                                                      technique and give
                                                                                      the controller
                                                                                      parameters



                                                                                     Choose the variable
                                                                                     to be regulated




     The regulation variable "Flowrate of first feed" is active only with a real control and if at minimum
     one feed is opened. If several feeds are opened in the current step, the regulation is active on the
     first opened feed.


            4.1.3. Constant heat duty

     This operating mode allows to directly provide the heat duty supplied to the reactor.

            4.1.4. Variable heat duty

     The description of the thermal device has been performed and ProSim Batch will thus calculate the
     relevant heat duty, and this constantly.
     The Service Fluid Policy button becomes active. Click on it to choose to work :
           • either with a constant temperature in your heating and/or cooling system ; by default, we
              talk about the input temperature defined with the thermal device. To modify it, click on
              Thermal device, Parameters, Service fluid properties and modify the value of the input
              temperature.
           • or with a temperature profile imposed in the heating and/or cooling system.
           • In such a case, specify which is the variable of regulation : flow rate or input temperature.




            4.1.5. Variable heat duty at specified Tj

   The description of the thermal device has been performed and ProSim Batch will thus calculate the
   relevant heat duty, and this constantly.
   Click on        to EMail:cadserv21@hotmail.com
www.cadfamily.com define your regulation criterion.
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                      Reactor - 19
     _______________________________________________________________________________




                                                             The temperature of the service fluid
                                                             in the heating or cooling device is
                                                             constant.

                                                              The temperature of the service fluid
                                                              follows a given profile. Then, choose your
                                                              regulation criterion : service fluid flow rate
                                                              or input service fluid temperature.




        4.2. Feeds

     If one or several feeds have been previously described (Reactor button), you can decide to open or
     to close them for each of your operating steps.
     By default, during the creation of a new file, any feed will always be closed.
     To open it, click on Feeds, in the GENERAL SPECIFICATION OF AN OPERATING STEP
     window, then select the relevant feed and click on the "Open" box.


                                                                                    By ticking this box, define a variable feed
                                                                                    flow rate.




                                                                                        Enter the feed temperature and
                                                                                        pressure




                                                                                     Enter the feed flow rate and
                                                                                     composition




     By default, a feed displays a constant flow rate, whose value is to be provided.
     To define a variable flow rate feed, tick the "time-dependent" box.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                      Reactor - 20
     _______________________________________________________________________________




                                                                 Choose the form of the
                                                                 equation followed by the flow
                                                                 rate and enter the
                                                                 corresponding coefficients




     To close a feed previously opened, untick the "open" box in the FEEDS window.

     To modify the parameters of an open feed (to change the flow rate or the composition for instance),
     untick and tick the "open" box once again.

                 When a new file is created, the parameters of an operating step are reused by default
                 for the following operating step. If you begin your simulation by an operating step in
     Caution     which a feed is open for instance, this particular feed will also be open at the time of
                 the creation of the second operating step.



        4.3. Pressure

            Choose your pressure policy by clicking on the PR red button (pressure in the reactor).
     For a monophasic reactor, you can only work with a constant pressure.
     If you work with a diphasic reactor, the "pressure profile" and "variable flow rate" options are
     available.



        4.4. Side streams

     You can open or close the (liquid or vapor) side streams whose existence has been declared in the
     Reactor button.

     For a vapor side stream : Vapor Outputs button
     For a liquid side stream : Productions button



www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                      Reactor - 21
     _______________________________________________________________________________


     Then define the flow rates of your side streams.

                 During the creation of a new file, the parameters of an operating step are reused by
                 default for the following operating step. If you begin your simulation by an operating
     Caution     step in which a liquid side stream is open for instance, this liquid side stream will also
                 be open at the time of the creation of the second operating step.



        4.5. Activation and deactivation of the condenser

     For a diphasic reactor with condenser, the condensation device can be defined active or not from
     one operating step to another.
     To make it active, tick "open" under the condenser, enter a reflux ratio and modify the name of the
     flows coming out of the condenser (SOUTVAP and SOUTLIQ by default).



        4.6. Thermal device

     If your thermal device has been described in the Reactor button, it can nevertheless be modified at
     each step level.
     In such a way, you can simulate a failure of the mixing device from one step to another (define the
     rotational speed as nil or delete the mixer), modify the flow rate of your service fluid,... For all the
     modifications regarding to the heating and/or cooling device, the mixing device, the thermal losses :
     click on thermal device.

                 If you stop your mixing device, the Mixing button becomes active. It will allow you to
                 take into account or not the reactants accumulation during the mixing stoppage..
     Caution

     If you have not entered your thermal device in the Reactor button, you can do it in the Operating
     Steps button.

                 If you have defined some operating steps without thermal device and if you wish to
                 declare one, you will have to enter the device parameters for each of your steps. In
     Caution     such a case, delete all your operating steps, define your thermal device in the Reactor
                 button and redefine your steps.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                      Reactor - 22
     _______________________________________________________________________________


        4.7. Events

     The events allow to trigger the end of an operating step in order either to stop the simulation or to
     switch to another step.

     To have access to the definition of these events, click on the Events button, located at the bottom of
     the GENERAL SPECIFICATIONS OF AN OPERATING STEP window.

     For a same operating step, you can determine up to 5 different events. The first event reached will
     be taken into account during the calculation.
     By default, during the creation of a new step for instance, a time event equal to 110 minutes is
     displayed and taken into account by ProSim Batch.



                                                                                       The events described are reminded
                                                                                       by means of a text.



                                                                                    Determine the action to perform when
                                                                                    the event will be reached :
                                                                                    Stop the simulation
                                                                                    Switch to another stage (specify the
                                                                                    name of the following stage)
                                                                                    Carry on the simulation




     To describe an event, click on modify (the event by default).

                                                                              The list of available events is displayed.
                                                                              The available events depend on the
                                                                              functioning mode selected.
                                                                              Choose the nature or the event.




                                                                              Give the value of the event


                                                                               For some particular events
                                                                               (concentration, fraction, partial load),
                                                                               some extra parameters must be
                                                                               supplied (relevant component and unit)




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                      Reactor - 23
     _______________________________________________________________________________


     Upward and downward value :

     The value of the event can be exactly reached (equal), but also in a upward (>) or a downward (<)
     way.

     Click on the following button

     Select the inferior or superior sign.

     Example : If the temperature in the reactor is > to 75°C, then switch to the following step.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                      Reactor - 24
     _______________________________________________________________________________



     5. Calculation

        5.1. Run the calculation

     Click on the Run button in the main ProSim Batch window, to open the CALCULATION window :




     Execute : allows to run the calculation. ProSim Batch opens the following window :

                                                                                          Indicate the time
                                                                                          between each output : for
                                                                                          instance one point each
                                                                                          two minutes




       Select the variables                                                              With the right button of the
       to be printed in the                                                              mouse, select the interesting
       results file                                                                      components




                                                                                          Enter the number of
                                                                                          integration steps between
                                                                                          two traced points




     Validate and follow the calculation on the screen. Variables traced are : time since the beginning of
     the simulation, time since the beginning of the step, the name of the current step, the pressure in the
     reactor, the temperature in the reactor, the volume in the reactor, the produced quantity and the
     corresponding collection tank, the heat duty supplied. The temperature and volume warnings are
     displayed in red.
     The calculation could be stopped at any time (Stop), frozen (Pause) and values directly printed
     (Print).
     At the end of the calculation, click on Close to visualize graphically the results.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch                      Reactor - 25
      _______________________________________________________________________________


        5.2. Results visualization




          Use these
          buttons to
          display
          the next
          or
          previous
          graph




                                                                   Print the active       To quit the graph
                                              Display or not the   window
                                              legend                                      consultation



     A zoom function is available. Press the "Shift" key of your computer and, in the same time, select
     with the mouse the desired zone.
     This operation could done several times. To go back, press "Shift" and click on the graph.


        5.3. Results exploitation

     At the end of the calculation, ProSim Batch comes back on the window CALCULATION and offers
     following possibilities for the results exploitation :

    Back to main screen : allows to return in the ProSim Batch main window. If a calculation has been
    performed, choose the results file to be saved. ProSim Batch proposes five different files, available
    as function of the active mode :
    In Reactor mode, you can choose to save :
          • The Input file (keywords) : it is the file generated by your input data under the graphical
             interface. When you run a calculation, ProSim Batch reads this file and performs
             calculations.
          • The Historic file : contains all information's on possible problems encountered during the
             calculation.
          • The out put file (report) is a text format file containing all results of the calculations. Using
             this format, you can open the results file under classical text treatment programs (Word,
             Lotus, Works,...).
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch                      Reactor - 26
     _______________________________________________________________________________


           •   The Excel output file : generate a file format compatible with Excel (.xls). the file
               generated is stored in the installation directory of ProSim Batch.
           •   The Lotus 123 output file : generate a file format compatible with Lotus (.prn). the file
               generated is stored in the installation directory of ProSim Batch.

     Edit report : the results file is displayed under text editor. It includes the key-word input file and the
     complete results file.

     Print report : the results file is printed without being opened.

     Setup report : come back in the REPORT SETUP Windows.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                                          ProSim Batch                            Identification of Kinetic parameters
       ___________________________________________________________________



                                                                    Chapter 5


                                     Identification of kinetic parameters



     1. Introduction ...................................................................................................................................... 1

         1.1. Models and identified parameters ............................................................................................ 1

         1.2. Required data............................................................................................................................ 3

         1.3. Experimental data..................................................................................................................... 3

         1.4. Maximum likelihood principle : criterion selection................................................................. 4

         1.5. A numerical method for kinetic parameter regression ............................................................. 6

         1.6. Application to a batch reactor model ....................................................................................... 7

             1.6.1. Regression problem conditioning..................................................................................... 8

             1.6.2. Reparameterization........................................................................................................... 9

             1.6.3. The principal component method ..................................................................................... 9

         1.7. Regression quality .................................................................................................................. 10

     2. Enter chemical Reactions............................................................................................................... 12

         2.1. Choice of kinetic parameters to be identified......................................................................... 13

         2.2. The reaction scheme............................................................................................................... 13

     3. Experimental data .......................................................................................................................... 14

         3.1. Composition data and Composition data (file) ...................................................................... 14

             3.1.1. Initial parameters ............................................................................................................ 14

             3.1.2. Experimental data ........................................................................................................... 16

             3.1.3. Composition of the reaction mixture.............................................................................. 17




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                                           ProSim Batch                            Identification of Kinetic parameters
       ___________________________________________________________________


         3.2. Calorimetric data (Type I and Type II)................................................................................... 18

             3.2.1. Initial parameters ............................................................................................................ 18

             3.2.2. Experimental data ........................................................................................................... 18

     4. Calculation ..................................................................................................................................... 21

         4.1. Calculation type...................................................................................................................... 22

         4.2. To take into account only some sets of experimental data..................................................... 22

     5. Results............................................................................................................................................ 23

         5.1. Exploitation ............................................................................................................................ 23

         5.2. Results analysis ...................................................................................................................... 23

     6. Restrictions .................................................................................................................................... 25




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                            ProSim Batch                     Identification of kinetic parameters - 1
      ___________________________________________________________________


     1. Introduction

     The use of a calculation model for a batch reactor depends on the quantitative knowledge of the
     kinetics of the chemical reactions involved. In most cases, this information has to be obtained by
     experiment. Generally, the experimental method consists in making specific experiments for the
     determination of the kinetic parameters of a single reaction. In fine chemistry, a complex reaction
     scheme implies a very large number of experiments, especially for obtaining kinetics of secondary
     reactions.

     This first part introduces a method which allows kinetic parameters to be determined from
     experimental data derived from a batch reactor. These experimental data can be of several type
     (concentrations, calorimetric measures,...) but does not change the theoretical approach used.
     However, for a better understanding the presentation has been made for the application of the
     numerical method to concentrations data.
     The notations used in this Chapter, dedicated to the theoretical principles of kinetic constant
     regression, are the following ones :
           • experimental data will be grouped in a vector noted Ze.

           • a differential-algebraic system, modeling the reactor operation, gives the vector yc
              calculated by the model, which depends on the vector of kinetic parameters θ.
           • vector θ will be constituted by activation energies, pre-exponential factors, orders
              relative to each component and chemical equilibrium constants to be identified.


        1.1. Models and identified parameters

     For the moment, with ProSim Batch , the user must supply the following data :
           • the total number of chemical reactions,

           • the number of equilibrium reactions,

           • the stoechiometry of each reaction,



     As for an equilibrium reaction and for a rate controled reaction, reactions can be written :

                                           NC                         NC
                                           ∑                          ∑
                                                         Réaction j
                                                   νi, j.Ri ←→            ν'i, j .Pi
                                            i =1                      i =1

          with :    Ri      :   Reactant i,
                    Pi      :   Product i,
                    νi,j    :   Stœchiométric coefficient of reactant i in reaction j,
                    ν'i,j   :   Stœchiométric coefficient of product i in reaction j ,
                    NC : Number of components.



www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                          ProSim Batch                        Identification of kinetic parameters - 2
      ___________________________________________________________________


     Rates of rate controlled reactions are calculated with :


                                             rj =   CM k 0.e
                                                         j
                                                               (
                                                             − Ea j / RT      ).∏ Cα ij
                                                                                NC
                                                                                       i
                                                                                i =1
          with :    Eaj    : Energy of activation of reaction j.
                    R      : Ideal gas constant.
                    k0j    : Frequency factor of reaction j.
                    Ci     : Molar concentration of component i.
                    T      : Temperature.
                    αi,j   : Partial order of component i in reaction j.
                    CM     : Mass of catalyst, in kilogram.
                             If this value is not supplied, CM = 1.



     Chemical equilibrium are represented with :

                                                         NC        R    NC        P
                                                                α i,j          α i,j
                                               Keq j .   Π     Ci -     Π     Ci =     0
                                                         i=1            i=1
          with :    Keqj : Equilibrium constant of reaction j.
                    R      : for reactants.
                    P      : for products.
                    Ci     : Molar concentration of component i.
                    αi,j   :   Partial order of component i in reaction j.

     It is possible to take into account a dependance of equilibrium constant with respect to temperature.

     The relation used is then :
                                                                Bj
                                               Ln Keq j = A j +
                                                                T

    Parameters that can be calculated from experimental data may have several forms. They may be :
               - global constant kinetics (only when experimental data sets have been made at one
                 temperature) ;
               - equilibrium constant of a reaction at equilibrium (2 parameters can be identified, in
                 order to take into account the temperature dependance) ;
               - frequency (or pre-exponential) factors. The time unit of these values is given by the
                 time unit used in the description of experimental values ;
               - activation energy (obtained in cal/mol) ;
               - order of a component which is a reactive for a specified reaction, each order can be
                 identified separately from the others.
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch             Identification of kinetic parameters - 3
      ___________________________________________________________________


     The three last parameters can be obtained either separately (two by two) or simultaneously. In the
     latter case, it is preferable to have a large number of experimental data. Furthermore, when
     experimental measurements are calorimetric data, it is possible to identify a heat of reaction
     (obtained in cal/mol).


        1.2. Required data

     The user must give :
               - the list of components present in the mixture ;
               - a reaction scheme of the chemical reactions and, for each reaction :
                    - the stoichiometry ;
                    - the reaction type :
                              .     reaction controlled by kinetics (slow dynamics),
                              .     equilibrated reaction (instantaneous dynamics) ;
                    - an initialization (or simulation) value of frequency factors (pre-exponential
                        constants), activation energy and order of each component in each reaction and if
                        required, the heat of reaction when calorimetric measurements are provided, and
                        an initialization value of the equilibrium constant for an equilibrium reaction.


        1.3. Experimental data

     The experimental measurements to be given for the identification of kinetic parameters can be
     separated in two classes :
                 - molar or mass concentration (or fraction) measurements made in a non isothermal
                   batch or fed-batch reactor (class I) ;
                 - calorimetric measurements providing the evolution with time of thermal flow
                   transferred at the reactor wall. The characteristics of feed linked to the introduction of
                   one or several reactants can be taken into account if necessary (classe II).

     It is possible to simultaneously take into account data from different classes. Furthermore, for each
     class it is possible to select the data sets to take into account for identification.

     Concentration measurements (classe I)

     Each measurement corresponds to a sample, each sample belonging to a group or “set”, which is
     supposed to contain all the measurements made at a single identical temperature. The measurements
     should correspond to molar concentrations (this means that ProSim Batch can run without any data
     on pure components or mixtures : molar mass, density…).

     Alternatively, sample analysis could involve all, or part, of present components, the listed
     component number, not necessarily being the same between two samples. Furthermore, for a given
     set, the sampling can be performed in different ways and independently of other sets.
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch            Identification of kinetic parameters - 4
      ___________________________________________________________________


     Finally, only for class II experimental measurements, it is possible to take into account the feed of
     one or several reactants. In this case the following data must be provided :
                              - temperature, pressure and total molar (or mass) feed flowrate ;
                              - molar (or mass) composition of the feed ;
                              - duration of the feed.



     Calorimetric measurements (class II)

     All these measurements corresponds to an estimation of the heat flux supplied (or absorbed) by the
     reaction medium during the time. These values are obtained from the enthalpy balance on the
     reactor taking into account the technological characteristics of the cooling or heating device on the
     laboratory reactor. As temperature measurements are made on-line, the number of values is
     generally important (for instance one value each two seconds). For this reason, it has been foreseen
     in ProSim Batch to recover and use the files of values generated by the control system of the
     laboratory reactor.
     Presently, four data files (and if possible five) are required :
                 - heat flux (in W) as a function of time (in s);
                 - reactor temperature (in °C) as a function of time (in s);
                 - feed quantity (in Kg) as a function of time (in s);
                 - specific heat of the reaction medium (in J/Kg/K) as a function of time (in s);
                 - if possible, the virtual volume (in l) as a function of time (in s).

     Additionally to the data files, the following information's are required :
                - initial reaction date ;
                - final reaction date ;
                - initial volume, temperature and pressure ;
                - initial load composition ;
                - and, in case of a fed-batch :
                             − feed initial date
                             − feed final date
                             − feed molar (or mass) composition
                             − eventually molar or mass flowrate of feed (if this data is not supplied it is
                                 calculated from fed quantity)


        1.4. Maximum likelihood principle : criterion selection

     The maximum likelihood principle consists in choosing, among the different possible values of θ,
     those which optimize the probability of obtaining the event yc = Ze. The likelihood function is
     defined from the probability Ze noted P (Ze/yc). It is calculated, assuming the following hypotheses
     H1 and H2 :


www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch             Identification of kinetic parameters - 5
      ___________________________________________________________________


              H1 : the model is exact. The difference between the model and the experiments represents
                   the vector E of experimental deviations :

                      Ze = yc + E

              We will note H(θ) = yc - Ze = - E.


              H2 : the experimental deviations are distributed according to normal probability law
                   (gaussian distribution). We note V(E) the variance-covariance matrix with a
                   dimension mxm, m being the total number of measurements.

              In these conditions, the probability function is written :

                                   1               1
              P (Ze/yc) = ________________ exp [- __ HT(θ) V(E)-1 H(θ)]
                         (2 Π)m/2 [det V(E)]1/2   2


     The aim of parameter regression using a maximum likelihood method, is equivalent to looking for
     the maximum of the previous relation with respect to θ. When V(E) is known, the probability is a
     maximum when g(θ) is defined by :

             g(θ) = HT (θ) . V(E)-1 . H(θ),
     is minimal.

     Two particular cases are quite frequent. The first one consists in assuming that m measurements are
     independent, the V(E) matrix is then diagonal. If σi2 are the elements of this matrix, the objective
     function becomes a weighted square sum :

                     M    1
              g(θ) = ∑   ___ hi2 (θ)
                     i=1 σi2

     Another popular simplification consists in assuming that m measurements are independent and that
     the errors have the same variance σ2, so V(E) = σ2 I (I : identity matrix, with an nxn dimension).
     Then, the objective function to minimize becomes :

              g(θ) = HT(θ) . H(θ)

    This last form is most often used when we mainly want to minimize the difference between
    experiments and the model, and when knowledge of the variance-covariance matrix of experimental
    data is poor. This is the least squares method.
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                          ProSim Batch             Identification of kinetic parameters - 6
      ___________________________________________________________________


     In the following paragraph, some general remarks are made about the Gauss-Newton method which
     applies to any objective function with a diagonal matrix for V(E). Taking into account that the user
     usually has little information on experimental errors, the hypothesis V(E) = σ2 I is assumed.


        1.5. A numerical method for kinetic parameter regression

     The general regression method approach is iterative. The different steps of the methods are the
     following ones :

              1°/ Initialization of the parameter vector θ(°)

              2°/ If θ(k) is the last selected value of θ, a vector δθ(k), named step length, defined by :

              θ(k+1) = θ(k) + δθ(k)     and    g(θ(k+1)) < g(θ(k))
              is sought.

              3°/ Stop tests : several stop tests are proposed to end the iterative procedure :

                    - non evolution of the criteria g(θ) :
                        g (θ(k+1) - g (θ(k))
                        ________________ ≤ ε1
                            g (θ(k+1))

                    - non evolution of vector θ :
                        θ(k+1) - θ(k)
                        ___________ ≤ ε2
                          θ(k+1)

                    - minimum value of criteria g (θ) :
                       g (θ(k+1)) ≤ ε3

     ε1, ε2, ε3 are normally very small, positive real constants. If none of these three tests is verified, k is
     incremented and the procedure returns to the second step.

     On the other hand, the GAUSS-NEWTON method uses a quadratic approximation for g(θ). It,
     therefore, has all the convergence characteristics of a second-order method, mainly when close to
     the solution. Furthermore, it has the advantage of using an approximation of the g hessian matrix,
     which does not take into account the calculation of second derivatives of g. It, nevertheless, depends
     on a good initialization of the θ vector parameter




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                              ProSim Batch           Identification of kinetic parameters - 7
      ___________________________________________________________________


        1.6. Application to a batch reactor model

     Least square objective functions for kinetic models

     The objective functions used in our approach are the following ones :

                        g(θ) = HT(θ) H(θ)

     Initially, the particular structure of the vector H(θ) is detailed :

                       H(θ) = yc - Ze
               θ parameter regression is obtained from several experimental data sets. Vector Ze is
               broken down into several “sub-vectors”, each one corresponding to an experimental data
               set :
                       Ze = (Z1, Z2,……, Znx)
                       nx : number of data sets.

               For each data set, several samples are taken at different times :

                        Zl = (Zl (t1l), Zl (t2l), ……, Zl (tlns(l))      l = 1,nx
                        ns(l): number of samples for data set number l.

     At each time tpl (p = 1,ns(l)), several pieces of information about each component are
     available (usually : molarity or molar fraction) :

                       Zl (tpl) = (Imes (tpl,1). C1e (tpl), Imes (tpl,2) . C2e (tpl), ……,
                                    Imes (tpl,nc) . C nc e (tpl)
               where Imes (tpl,1) is a scalar, which is equal to 0 if i component concentration is not
               measured. In the contrary case it is equal to 1. Cie (tpl) is the measured concentration of
               component number i, at time tp, for the data set number l. In our approach, only molarities
               are processed, but the approach explicited below could also be applied to molar fractions.


     Finally, at time tpl, nv (tpl) information is available, nv (tpl) being inferior or equal to nc (total
     number of components). The number m of measurements is then equal to :

                                nx     ns(l)
                        m =     ∑      ∑ nv (tpl)
                               l=1      p=1
     The vector yc of variables calculated by the model is broken down into Ze. The smallest sub-part of
     this vector which corresponds to Zl (tpl), will be :

                    yl (tpl) = (Imes (tpl,1) . C1 (tpl), Imes (tpl,2) . C2 (tpl), ……,
www.cadfamily.com EMail:cadserv21@hotmail.com
                                Imes (tpl,nc) . C nc (tpl))
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch            Identification of kinetic parameters - 8
      ___________________________________________________________________


                      where Ci (tpl) is the molarity of component i calculated by the model for the data
                      set l, at time tpl.
                      Ci(tpl) will be obtained by resolution of the differential-algebraic system modeling
                      the batch reactor.

      It is important to keep in mind that, in the batch reactor model, only partial mass balances and
     chemical equilibrium equations are taken into account. This restriction is justified because,
     generally, only product experimental concentrations are available.

     The dependence of H(θ) on the parameter θ vector is implicit. yc is obtained by resolution of the
     differential-algebraic system of equations, in which the parameters θ are used. For the calculation of
     the step length δ(k), the matrix JH(θ) represents the derivatives of the function H(θ) with respect to
     vector θ. Because the vector of experimental measurements Ze does not depend on θ, the matrix
     JH(θ) has to be calculated from yc.

                               ∂yc
                      JH (θ) = ____
                                ∂θ


            1.6.1. Regression problem conditioning

     Conditioning gives the sensitivity of an identified parameter with respect to another, regarding the
     criteria function g(θ). It could be characterized by the condition number :
                                 λmin
                        Cn = _____
                             λmax

              with : λmin           : minimum eigen value of gθθ
                     λmax           : maximum eigen value of gθθ

     It is important to note that λmin and λmax are always positive because gθθ is a positive definite
     matrix. The further the condition number is away from 1, the less satisfactory the problem appears
     and the greater the number of iterations that will be required.

     Bad conditioning could result in failure of the numerical method. As a matter of fact, if the
     condition number approximates computer precision, the matrix gθθ will be numerically singular
     and, as said before, the numerical method will then fail.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch             Identification of kinetic parameters - 9
      ___________________________________________________________________


            1.6.2. Reparameterization

     When the model used corresponds to an Arrhenius law, failures often result from a high correlation
     between activation energies and frequency factors.
     This well-known problem illustrates the difficulty of fitting the frequency factor and activation
     energy simultaneously. To avoid this kind of problem, reparameterization is carried out. Instead of
     fitting Eaj (activation energy for reaction j) and koj (frequency factor for reaction j) the parameters
     ψj et øj, obtained from the following relations, are regressed :
                                         Eaj
                        ψj = Ln (koj) - ____
                                        RT*

                               Eaj
                       øj = Ln ___
                                R

     Finally, the frequency factor kj is expressed as a function of ψj et øj :
                                                      1      1
                        kj = exp (ψj) . exp [ exp øj (___ - __) ]
                                                      T*     T
               T* is a constant reference temperature, chosen by the user. Usually, we choose T* equal to
               the average of experimental temperatures.


            1.6.3. The principal component method

     This method is based on the dividing up of the search domain, according to the result of the
     decomposition of the hessian matrix approximation into eigen vectors and eigen values. The critical
     limit is defined by :                 λj
                                       _____ < ∆
                                        λmax
     ∆ is a parameter of the numerical method (by default, ∆= 10-6). The search directions associated
     with eigen values satisfying this relation are excluded from the search domain, as if the problem was
     singular. An interesting interpretation of the eigen value λj could be to interpret it as an information
     measurement which could be extracted from the experimental data, in the direction of the associated
     eigen vector. To fix a limit, it is necessary to suppose that information which could be obtained to
     adjust parameters in the associated direction, is not available. This lack of information is often the
     result of overparameterization. For instance, if we try to estimate an Arrhenius law from isothermal
     data, this method will prevent activation energy and the pre-exponential factor being varied
     independently. This model appears to be overparameterized because of the experimental conditions
     chosen.


www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                          ProSim Batch           Identification of kinetic parameters - 10
      ___________________________________________________________________


        1.7. Regression quality

     It is always difficult to answer the fundamental question about the reliability of the results of a
     regression.
     The answer involves the calculation of the variance-covariance matrix V(θ) with respect to
     regressed parameters. If θ’ is the estimation of θ, obtained by the method presented in the previous
     paragraph, hypothesis H1 and H2 being verified, we assume the following hypothesis H3 :
     H3 : yc could be approximated, in the vicinity of θ, by a first order Taylor series development :

                     yc (θ) = yc (θ’) + JH (θ’) (θ - θ’)

     In this case, the variance-covariance matrix V(θ’) can be estimated by the following relation :
                      V(θ’) = [C(θ’)]-1 S2
               with
                      C(θ’) = JHT (θ’) JH (θ’)

                     S2 representing a σ2 estimation.

                          g (θ’)
                     S2 = ______
                          m - np

     The difference in θ’i parameters becomes :

                     S (θ’i) = √vii         i=1,np
                     vij (i=1,np, j=1,np) being one element of the matrix V (θ’).



     Hypothesis H2 requires that variable ti

                          θi - θ’i
                     ti = ______               i=1,np
                          S (θ’i)

     follow a Student law, with m-np degrees of freedom.

     From this variable, we can derive the “significantness” of parameter θ’i, that is to say, we can
     determine, at a probability level 1 - α (α ∈ ]0, 1[), the set of parameters θi which are not different
     from the estimated value θ’i. If tα/2m-np is the value of the Student distribution at a probability level
     α/2 and with m-np degrees of freedom, by definition :
                                        α
                  P (|ti| > tα/2m-np) = __
www.cadfamily.com EMail:cadserv21@hotmail.com
                                         2
The document is for study only,if tort to your rights,please inform us,we will delete
                                          ProSim Batch           Identification of kinetic parameters - 11
      ___________________________________________________________________


     The set of parameters θi, verifying |ti| ≤ tα/2m-np, are not significantly different from θ’i. We define
     the confidence interval on a parameter θ’i at a probability level 1 - α, generally 95%, as follows :
                               θ’i - tα/2m-np S (θ’i) ≤ θi ≤ θ’i + ta/2m-np S (θ’i)

     This relation is currently used in the definition of a confidence interval.

     Given that experimental data are more or less accurate and that a model can only give an
     approximation of experimental results, parameters obtained by identification are not single ones :
     there are several set of parameters which can be used with the same confidence to represent
     experimental data. Confidence intervals give an estimation of the domain in which we could hope to
     find the right parameter values. The narrower the interval, the more confident we ought to be in the
     associated parameter. If the term tα/2m-np S (θ’i) has approximately the same value as θ’i, this means
     that the parameter has no physical signification. This could be result from either a lack of
     quantitative or qualitative experimental information, or over-parameterization, these two causes
     being not easily dissociable. New experiments, correctly selected, make it possible to improve
     parameter precision.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                          ProSim Batch           Identification of kinetic parameters - 12
         ___________________________________________________________________



      2. Enter chemical Reactions

      Switch in Kinetic Fitting mode and click on the Chemical Reactions button, active when the
      components has been described, to open the window CHEMICAL REACTIONS.
                                                                             To add a new reaction : click on Add
                                                                             chemical new reaction



                                                                             To modify a reaction already entered : click
                                                                             on the name of the reaction in the current list
                                                                             then on Modify a chemical reaction



                                                                               To delete a reaction : click on the name
                                                                               of the reaction in the current list then on
                                                                               Delete a chemical reaction




      The number of reactions for a same process is not limited.
      For a reversible reaction, you have to write each of both reactions.

      The Add new chemical reaction and Modify a chemical reaction buttons entail the opening of the
      window SPECIFICATION OF A CHEMICAL REACTION window.
      You have to describe in this window the chemical reactions of the process.
      In the SPECIFICATION OF A CHEMICAL REACTION window, choose between controlled
      reaction and reaction at equilibrium then enter all the data connected to the reaction.

                                                                                                             Specify whether you deal
   Give a name to the                                                                                        with a controlled reaction
   reaction                                                                                                  or at equilibrium reaction




 Enter the initialization
 values of the reaction
 kinetic parameters.




                                                                                                                Enter the reactional
                                                                                                                pattern of the
                                                                                                                reaction




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch           Identification of kinetic parameters - 13
      ___________________________________________________________________


        2.1. Choice of kinetic parameters to be identified

     As a function of the reaction type chosen, you can identify :

     For a controlled reaction :          frequency factor
                                          activation energy
                                          heat of reaction
                                          partial orders of each components

     For a reaction at equilibrium :      two equilibrium constants
                                          heat of reaction
                                          partial orders of each components

     For each kinetic parameter, you have to give an initialization value and some minimum and
     maximum bounds to be respected (if not, ProSim Batch will stop the calculation).
     Choose also the units to be used for activation energy and het of reaction. The frequency factor and
     equilibrium constants unit is automatically determined from :
             - concentration in mol/l
             - time unit used in the first experiments set (see Experimental Data).



        2.2. The reaction scheme

     The input of the reaction scheme is done as following :
     minus sign for reactants and no sign for products.
     For instance, for the reaction scheme A + B ! 2C, stoechiometry will be written :

            Component A : -1
            Component B : -1
            Component C : 2

     Partial orders of each component are automatically displayed after the validation of the
     stoechiometry. These orders could also be identified (tick the corresponding box).
     ProSim Batch performs automatically the mass balance and verify that the reaction is right balanced.
     If it is not the case, it displays, the molar weight difference between reactants and products is
     displayed.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch           Identification of kinetic parameters - 14
      ___________________________________________________________________



     3. Experimental data

     Still in Kinetic Fitting mode, click on Experimental Data.
     Kinetic parameters of Arrhénius law could be identified from two types of experimental data :
                        - composition data (or fraction) molar or mass ;
                        - calorimetric data.




     Experimental tests that you are going to describe now are linked to the whole chemical reactions
     which has been described in the button Chemical Reactions (Kinetic Fitting mode).



        3.1. Composition data and Composition data (file)

     ProSim Batch requests now the evolution of the reaction mixture composition as a function of time.
     The button Composition data could be used to enter the obtained experimental results.
     The button Composition data (File) allows to import directly in ProSim Batch the experimental
     results file.
     The two options correspond to a different way to enter data and will be noted Composition data and
     Composition data (File) in the present user guide.



            3.1.1. Initial parameters

     Composition data

     Enter all information's required concerning the initial conditions.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                          ProSim Batch           Identification of kinetic parameters - 15
      ___________________________________________________________________


     To indicate that a reactive feed has happened tick the box "Feed" and press the button Data to
     define the specifications of the feed.



                                                                                   Feed duration


                                                                               Initial temperature and pressure




                                                                                   Feed flowrate




                                                                                     Feed composition




     Composition data (File)




     Enter the set name, the initial composition which could be fractions, concentrations or quantities, in
     molar or weight.

     In this case, the definition of a possible feed is done at the description of experimental data (see
     above).




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                              ProSim Batch          Identification of kinetic parameters - 16
        ___________________________________________________________________


                  3.1.2. Experimental data

      Composition data

      Enter the evolution of concentrations as a function of time.
      You enter each time value for which a measurement has been done and associated concentrations.



   Enter the time value
                                                                                               For each time value, enter
                                                                                               temperature, volume and Ph
                                                                                               (facultative) values.


   Indicate if it is
   fractions,                                                                                  Enter the composition
   concentration data, in                                                                      in the reactor at the
   molar or weight.                                                                            time value.



                                                                                                    Record your data set.




      When a data set, for a time value, has been recorded, the cursor is placed in the input field for the
      entrance of the next time value. Enter the time value and the associated operating conditions
      (temperature, pressure) and composition.
      Each data set recorded appears in the "time-points" list.
      It is then possible to delete such data set. Click on it then on the Delete button.

      Composition data (File)


                   Indicate if temperatures
                   and volumes are in the                    Click on this button to import
                   results file                              the results files




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                                  ProSim Batch         Identification of kinetic parameters - 17
          ___________________________________________________________________


     To define parameters of a possible feed, tick the box "Feed" and click on data.
     Enter the temperature, pressure, composition and flowrate of the feed.
     Then it has to be indicated the beginning and end time for reaction and feed.

     Import format

     To be read by ProSim Batch, the results file should be under text format, data separated by columns
     (with blank or "," as column separator), and the used decimal separator should be the dot.
     By default the first column is the time in seconds.
     A specific line should be added at the beginning of the file and will contain following indications,
     separated with blanks :

                               Number of traced components
                               Components order of appearance in the ProSim Batch list (see Components button).

     Example : the results file contains, in this order, concentration data of three components A, B and C.
     In ProSim Batch, the components order of appearance is B, A and C.
     The line to be added is then : 3 2 1 3

     If the results file contains data on temperature and/or volume, these data should appear in this order
     in the results file and after the columns dedicated to the concentration measurements.



                         Units of experimental data are fixed, to be read by ProSim Batch.: concentrations in
                         g/l or mole/l and quantities in mole or in g, time in seconds and volume in liter.
      Caution



                 3.1.3. Composition of the reaction mixture



     It is possible to indicate if the entered
     data is measured or not. The input of                                             A precision degree could be given for
     not measured data can be use in case                                              each concentration measurement. This
     of lack of experimental data or in case                                           degree will be taken into account for
     of    fictive    points    input.   This                                          the calculation. Lower is this degree
     distinction between measured and not                                              and more precise is the measurement.
     measured data wil allow you, in case
     of bad results, to see if encountered
     problems are not due to the non
     measured data.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                                 ProSim Batch     Identification of kinetic parameters - 18
         ___________________________________________________________________


           3.2. Calorimetric data (Type I and Type II)

      The identification of the kinetic parameters of each of your reactions could be performed from
      experimental data issue from laboratory calorimeters.
      The difference between calorimetric data Type I and Type II is only the results file format.
      The Type I corresponds to several files, each of them containing measured values (heat flow,
      mixture temperature,...) necessary for a good identification.
      The Type II corresponds to one results file containing all measured values.

      For RC1 Mettler users, Type I corresponds to the software PCS30 and the Type II has to be used
      with the WinRC software.

      The exploitation of calorimetric data is done in two phases :
            - give initial parameters
            - give obtained results



                     3.2.1. Initial parameters

      The description of initial conditions is the same for Types I and II.



 Initial pressure,                                                                                 Give the initial
 temperature and                                                                                   composition in the
 volume                                                                                            reactor

 Indicate if you
 measure franctions,
 concentrations, in
 molar or mass.




                     3.2.2. Experimental data

      Charge directly the results file of the calorimeters. The identification of kinetic parameters requires
      the knowledge of the five following values :
             - heat duty (in W)
             - liquid specific heat (in J/Kg/K)
             - temperature in the reactor (in °C)
             - cumulated feed (in Kg)
             - volume in the reactor (in l)

      This values are measured by the calorimeter and results are given as function of one component
      conversion rate.

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                          ProSim Batch                     Identification of kinetic parameters - 19
        ___________________________________________________________________


      Type I



           Click on each value
           to charge
           corresponding
           results file.
           The ASK FILE
           window is opened
           (see chapter 1).


   Give the référence
   component and its initial
   conversion rate

                                                                                            To describe a reactant feed,
                                     Enter the beginning and end time                       click on Data.
                                     for the reaction and for a possible
                                     feed.



      For RC1 Mettler users, these data correspond respectively to the files QrminQb, Cpcalc, B1, Tr,
      Vvcalc.


      Type II




                                                                                          Indicate which
                                                                                          informations are
                                                                                          available in the
                                                                                          results file


                                                                                          Enter a beginning and
                                                                                          end time for the
                                                                                          reaction and the
                                                                                          possible feed




      To take into account a feed, it exists two possibilities :
               - click on "Feed", then on data and enter the composition and the feed flow rate
               - if the box "Feed" is unticked, ProSim Batch will take into account the value "feeded
                  quantity" in the results file.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                          ProSim Batch           Identification of kinetic parameters - 20
      ___________________________________________________________________


     Import format

     To be read by ProSim Batch, the results file should be under text format, data separated by columns
     (with blank or "," as column separator), and the used decimal separator should be the dot.

     The column order and used units should be the following :
     1rst column : Time (in s)
     2nd column : Heat duty (in W)
     3rd column : Mixture temperature (in °C)

     If the results file contains informations on the feed flow rate, the volume and/or the liquid specific
     heat, you should tick the corresponding boxes in ProSim Batch and place this data as following in
     your results file :

     4th column : feeded quantity (in Kg)
     5th column : virtual volume(in l)
     6th column : liquid specific heat (in J/Kg/K)




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch            Identification of kinetic parameters - 21
      ___________________________________________________________________



     4. Calculation

     When information's in Chemical Reactions and Experimental Data has been provided, you can run
     the calculation, by clicking on the Run button. The following window is displayed :




     Execute : allows to run the calculation. ProSim Batch opens the following window :


                                                         Choose the degree of precision of
                                                         the results file.




            Choose to
                                                                                             Define which
            identify the
                                                                                             experiments
            kinetic
                                                                                             are going to
            parameters
                                                                                             be taken into
            or to make a
                                                                                             account.
            simulation




     Click on Validate : the software switchs in initialization mode and the calculation begins.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch           Identification of kinetic parameters - 22
      ___________________________________________________________________


        4.1. Calculation type

     The identification calculation consists in the identification of kinetic parameters from given
     experimental data.
     It is also possible to simulate the reactions without doing any identification calculations. The kinetic
     parameters taken into account will be those given as initialization values.
     This kind of calculation could be used to compare, for instance, kinetic values issue from the
     literature with experimental data.



        4.2. To take into account only some sets of experimental data

     The possibility to configure experimental data set to be taken into account (all, none, user list), for
     concentration data as for calorimetric data, allows you to identify promptly, in case of difficulties
     during the identification or bad results, the possible mistakes in a experimental data set.
     During the identification calculation, ProSim Batch displays constantly the kinetic parameters
     values to be identified for each chemical reaction.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                          ProSim Batch            Identification of kinetic parameters - 23
      ___________________________________________________________________



     5. Results

        5.1. Exploitation

     At the end of the calculation, ProSim Batch displays identification results under a graphical form,
     the graphical management being done as in Column and Reactor modes (see chapters 3 and 4). For
     results exploitation, click on Close to come back on the window CALCULATION and offers
     following possibilities for the results exploitation :

     Back to main screen : allows to return in the ProSim Batch main window. If a calculation has been
     performed, choose the results file to be saved. ProSim Batch proposes five different files, available
     as function of the active mode :
     In Kinetic Fitting mode, you can choose to save :

            - The key-word input file : it is the file generated by your input data under the graphical
              interface. When you run a calculation, ProSim Batch reads this file and performs
              calculations.

            - The results (report) is a text format file containing all results of the calculations. Using this
              format, you can open the results file under classical text treatment programs (Word, Lotus,
              Works,...).

            - The results file "Excel" : generate a file format compatible with Excel (.xls). the file
              generated is stored in the installation directory of ProSim Batch.

     Edit report : the results file is displayed under text editor. It includes the key-word input file and the
     complete results file.

     Print report : the results file is printed without being opened.


        5.2. Results analysis

    At the end of a calculation in Kinetic fitting mode, the following information is printed in a result
    file (available for consultation in “text-editor” : button Edit report)
                 - the number and type of parameters to be identified ;
                 - the criterion at the end of the search, and the average deviation between measured and
                   calculated values ;
                 - the value of the parameters at the end of the search and confidence interval
                   corresponding
                   to each variable ;
                 - the numerical parameters as condition number, determinant, etc ...(see paragraph I) ;
                 - comparison between experimental and calculated values, with the absolute and
www.cadfamily.com EMail:cadserv21@hotmail.com
                   relative deviation for each measurement.
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch           Identification of kinetic parameters - 24
      ___________________________________________________________________


     To appreciate the quality of a regression, the user has, initially, to read comparisons between
     experimental and calculated values. In the case of important differences between the two, it is
     recommended to make new, modifying initialization values that fit. If, after several tests, the result
     still seems wrong, the experimental data used for calculation, the chosen kinetic law or the reaction
     scheme have to be looked at.
     If the differences between experimental and calculated values are acceptable, the confidence
     intervals, associated with each regressed variable, should be analysed. Generally, for the fitting to be
     considered satisfactory, the value of this interval must be lower than the associated variable value.
     Otherwise, one of the following explanations could be advanced, without knowing which is the
     right one :
                  - experimental data are insufficient ;
                  - the kinetics law is not appropriate ;
                  - the reaction scheme does not fit ;
                  - the problem is overparameterized.

     Furthermore, if the number of measurements is adequate and the kinetic law well chosen, the
     analysis of the confidence intervals is used to choose between the different reaction schemes that
     match the description of the phenomena involved. The most plausible reaction scheme will be the
     one corresponding to the smaller criterion, at the end of the search, and for which the confidence
     intervals of each identified variable will be narrower.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                         ProSim Batch          Identification of kinetic parameters - 25
      ___________________________________________________________________



     6. Restrictions

     In its present version, the identification of kinetic parameters could be used to perform studies with
     the following dimensions :
                  - maximum number of components : 28
                  - maximum number of chemical reactions controlled : 20
                  - maximum number of equilibrated chemical reactions : 10
                  - maximum number of experimental sets : 50
                  - maximum number of samples, for one set : 30.

     These restrictions are not definitive and could be modified upon user request.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch           Technological characteristics
     _______________________________________________________________________________




                                                                   Chapter 6

                                            Technological characteristics

     1. Thermal device................................................................................................................................. 1

         1.1. Heating and/or cooling system ................................................................................................. 1

             1.1.1. External exchanger ........................................................................................................... 1

             1.1.2. Immersed exchanger......................................................................................................... 2

             1.1.3. Through the wall............................................................................................................... 3

                  1.1.3.1. External jacket .......................................................................................................... 3

                  1.1.3.2. Partial-pipe jacket ..................................................................................................... 5

                  1.1.3.3. By induced current .................................................................................................... 5

             1.1.4. Heat losses, Inserts............................................................................................................ 8

         1.2. Geometry of the vessel ............................................................................................................. 8

         1.3. Mixing device........................................................................................................................... 8

     2. Condensation device ...................................................................................................................... 11

         2.1. Generalities............................................................................................................................. 11

         2.2. Condenser geometry............................................................................................................... 12

             2.2.1. Tubes layout.................................................................................................................... 13

             2.2.2. Shell description ............................................................................................................. 13

     3. Technological database .................................................................................................................. 14

         3.1. Vessel's library ....................................................................................................................... 14

         3.2. Service fluid's library.............................................................................................................. 16

         3.3. Jacket's library ........................................................................................................................ 21

         3.4. Half-pipe's library................................................................................................................... 22

         3.5. Vessel wall's library................................................................................................................ 23


www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch         Technological characteristics - 1
      _______________________________________________________________________________


     1. Thermal device

     In Column mode as well as in Reactor mode, the thermal device includes :
          • the heating and/or cooling system
          • the Heat losses
          • the Inserts
          • the Mixing device
          • the Vessel geometry


     A technological database is delivered with ProSim Batch. It includes several libraries : vessels,
     heating/cooling systems, service fluids.

     In the Column and/or Reactor window, click on Thermal device.


        1.1. Heating and/or cooling system

     Several heating and/or cooling systems have been integrated :
          • external exchanger
          • immersed exchanger (coil immersed in the column boiler or in the reactor)
          • through the wall : external jacket, partial-pipe jacket, by induced current.


     These three types of systems can be combined for a same equipment.


           1.1.1. External exchanger

     In this case the service fluid is pumped from the vessel, heated (or cooled) in an external heat
     exchanger and then introduced in the vessel.




    Describe the exchanger Parameters : heat exchange area, global heat exchange coefficient, mass
www.cadfamily.com EMail:cadserv21@hotmail.com
    flow rate of the pump recirculation. For the service fluid, if it is steam, enter the pressure and the
The document is for study only,if tort to your rights,please inform us,we will delete
                                       ProSim Batch         Technological characteristics - 2
        _______________________________________________________________________________


      weight flow rate at the exchanger entrance. If another fluid is concerned, click on "other" and give
      the inlet temperature, the inlet pressure and the weight flow rate as well as the mass specific heat of
      the service fluid at the input temperature.


                1.1.2. Immersed exchanger

       A service fluid flows through an helical coil which is immersed in the vessel.




                                                                                    Enter the geometric
                                                                                    parameters with the help
                                                                                    of the diagram.




                                                                                           The input of the service fluid
  Click to indicate whether the                                                            properties is compulsory.
  exchange coefficient is calcula-ted                                                      Click on Service fluid
  by the software or equal to a value                                                      properties.
  to be provided. If the "at specified U                                                   For the saturated water vapor,
  " option has been selected in the                                                        the capture of the input
  previous screen, this button is not                                                      temperature and of the mass
  active.                                                                                  flow rate are enough.
                                                                                           For the "other" fluid, enter its
                                                                                           properties according to the
                                                                                           temperature .
  This button is active if the "at specified A                                             If you have these properties
  and U " option has not been selected in the                                              only for one temperature,
  previous screen.                                                                         enter the same values in both
  Enter the thermal conductivity of the coil                                               columns
  material (compulsory) and in some cases
  the fooling factors on the process and utility
  sides.




      Two calculation options are available before entering the exchanger parameters :
            - "at maximum delta T" : by ticking this box, and by supplying a maximum delta T-value,
              ProSim Batch will maintain the value of the difference of temperature between the service
              fluid in the immersed exchanger and the temperature in the reactor, inferior to this value.
              This option entails an automatic software-managed modification of the service fluid input
              temperature entered as long as the difference of temperature is superior to the delta-T
              provided.

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch         Technological characteristics - 3
     _______________________________________________________________________________


              - "at specified U " : the heat exchange coefficient is not calculated by the software but fixed.
                The input of the geometric parameters is nevertheless necessary for the calculation of the
                exchange area.


            1.1.3. Through the wall

     Tick the "through the wall" box.
     Three possibilities are offered :
           • external jacket
           • partial-pipe jacket
           • by induced current


     Before choosing one of these three systems, you can have access to the two following options :
          • "at maximum delta-T" : by ticking this box, and by supplying a maximum temperature
             delta value, ProSim Batch will maintain the value of the temperature difference between
             the service fluid in the immersed exchanger and the temperature in the reactor, inferior to
             this value. This option entails an automatic software-managed modification of the service
             fluid input temperature entered as long as the difference of temperature is superior to the
             delta T-provided.
          • "at specified U " : the heat exchange coefficient is not calculated by the software but fixed.
             The input of the geographic parameters is nevertheless necessary for the calculation of the
             heat exchange area.



                                                                                       Select a device among the three
                                                                                       proposed then click on parameters to
     The simple wall option is                                                         enter the characteristics of the device
     only available for the                                                            chosen
     heating by induced current.




                1.1.3.1. External jacket

     After having selected external jacket as thermal device, click on Parameters and choose a jacket in
     the technological database by clicking on Load jacket at the bottom of the windows. If you want to
     enter a new jacket, enter the following data in the right order :


www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch         Technological characteristics - 4
     _______________________________________________________________________________


                                                                            1/ position of the external jacket on the
                                                                            reactor vessel




                                                                           2/ presence of injection pipes, dimple
                                                                           jackets, baffles

                                                                             3/ circulation way of the fluid. Data only
                                                                             necessary if the dimple jacket or
                                                                             NOTHING choices have been selected
                                                                             above.
                                                                            4/ enter the geometric values required
                                                                            using the diagram as a reference. The
                                                                            values asked for depend on the
                                                                            choices previously carried out .


                                                                            5/ at the end of the description, use
                                                                            the button Save jacket to store your
                                                                            jacket in the technological database


     Note: Use of agitation nozzles
     In a first approach, it is supposed that the agitation nozzles are laid out in such way that they make it
     possible to obtain a speed of 1 m/s. Moreover, they are not authorized when the utility fluid is
     condensing steam.

     Then click on the Heat exchange coefficients and Service fluid properties buttons and proceed as
     previously described (see immersed exchanger).

     Click on Vessel wall.




         Enter the characteristics of the vessel
         wall. The minimum data to be
         provided are the thickness and the
         thermal conductivity of the material.
         Perform this input for the process and
         service sides.
         It is compulsory to provide at least
         the properties for a material.



         After the description,
         store your vessel wall
         in technological
         database.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch         Technological characteristics - 5
     _______________________________________________________________________________


             1.1.3.2. Partial-pipe jacket

     After having selected partial -pipe jacket as thermal device, click on Parameters and choose a
     partial pipes device in the technological database by clicking on Load partial pipes at the bottom of
     the windows. If you want to enter a new partial pipes device, enter the following data in the right
     order :




                                                                       1/ position of the partial-pipes on
                                                                       the reactor vessel



                                                                        2/ enter the geometric values required
                                                                        using the diagram as a reference. The
                                                                        values asked for depend on the
                                                                        choices previously performed.



                                                                        3/ After the description,
                                                                        store your partial pipes in
                                                                        the technological
                                                                        database.




     Proceed in the same way than for the external jacket (see above) for the Heat exchange coefficient,
     Service fluid properties and Vessel wall buttons.


             1.1.3.3. By induced current

     Click on the "by induced current" box. The "at maximum delta-T " and "at specified U " options are
     inhibited.
     ProSim Batch authorizes this heating device for an external jacket, partial-pipes or even a simple-
     wall system. Choose your device then click on Parameters.
     Specify if the heat exchange coefficient have to be calculated or specified, by clicking on Heat
     exchange coefficients

     Then click on Inductor data.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch         Technological characteristics - 6
     _______________________________________________________________________________




                                                                           All the data are to be provided. Some
                                                                           Resistivity and insulator properties
                                                                           values are given by default and can
                                                                           be modified.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                                                                                       Specific heat        Thermal conductivity     Electric resistivity   Saturating
                                                                                         Density
                                                                                                          (J/kg/K)                (W/m/K)                  (Ω.m)               field
                                                                                         (kg/m3)   at 20 °C     at 200 °C   at 20 °C  at 200 °C    at 20 °C     at 200 °C    (Teslas)
                                                              Copper                      8930       383           409       403.6      388.9      1.7E-08       2.9E-08
                                                              Grey cast (0,53 % Cu)       7200       520           560        44.5       41.8      6.7E-07       8.2E-07
                                                              Mild steel                  7850       460           495        74.6       61.7      1.0E-07                    2.15
                                                              Stainless steel    304      7900       500           540        14.9       17.5      7.0E-07       8.5E-07
                                                                                 304 L    7900       500           540        16.9       19.5      7.0E-07       8.5E-07
                                                                                 310 S    7900       500           540        12.6       15.3      9.0E-07       9.8E-07
                                                                                 316      7950       500           540        15.3       18.3      7.2E-07       8.6E-07
                                                                                 316 L    7950       500           540        15.3       18.3      7.3E-07       8.7E-07
                                                                                 321      7900       500           540        14.9       17.5      7.2E-07       8.6E-07
                                                                                 347      7900       500           540        14.9       17.5      7.2E-07       8.6E-07
                                                                                 410      7700       460           495        25.3       27.5      6.0E-07       7.4E-07
                                                              Hastelloy                   3940                                10.1       13.8      4.5E-07                    1.55
                                                              Monel                       8800                                22.0       25.9      4.3E-07
                                                              Inconel                     8250                                11.7       14.8      4.5E-07                    1.55




www.cadfamily.com EMail:cadserv21@hotmail.com
                                                                                                                                                                                                                                                       ProSim Batch




                                                              Aluminium                   2700       890          983        249.9      236.8      2.7E-08       4.7E-08
                                                              Alumina                                                       36.900     21.200
                                                              Air                                                            0.026      0.039
                                                              Asbestos                                                       0.103      0.114
                                                              Kerlane (sheets)                                               0.046      0.057
                                                              Zirlane (fibre)                                                0.040      0.063
                                                                                                                                                                                         PROPERTIES OF SOME MATERIALS




                                                              Rubber (foam)                                                  0.038      0.135
                                                              Polystyrene                                                    0.117      0.138
                                                              Dry Plaster                                                    0.458      0.470
                                                              Honeycombs (stainless)                                         0.169      0.233




The document is for study only,if tort to your rights,please inform us,we will delete
                                                              Glass fibre (72 %)                                             0.796      1.283
                                                              Carbon fibre (55 %)                                            2.622      3.516
                                                              Glass lining                2450       836                     1.150
                                                              Glass                       2230       820                     1.080
                                                              Pyrex                       2250       835                     1.085
                                                                                                                                                                                                                                                                            Technological characteristics - 7
                                                                                                                                                                                                                        _______________________________________________________________________________
                                     ProSim Batch         Technological characteristics - 8
      _______________________________________________________________________________



           1.1.4. Heat losses, Inserts

     The choice of a heating and/or cooling device conditions the activation of some particular buttons of
     the THERMAL DEVICE window. For instance the Heat losses, Inserts, Mixing device and
     Geometry of the vessel buttons will be active if the heating and/or cooling devices "by immersed
     exchanger" and/or "through the wall" have been selected.
     In the case of the external exchanger, only the Heatl losses and Inserts are activated.


                                                                          Heat losses : enter the ambient tempe-rature, the
                                                                          surface of transfer with the outside environment
                                                                          and the heat transfer coefficient. These heat
                                                                          losses will be taken into account when the
                                                                          thermal balances are settled.




                                                                          Enter the mass, the volume and the
                                                                          specific medium heat of the inserts
                                                                          when present.
                                                                          These inserts will be taken into
                                                                          account for the calculation of the
                                                                          thermal inertia.




        1.2. Geometry of the vessel

     Click on Geometry of the vessel, then select a form of vessel bottom among those proposed (flat,
     spherical, torispherical, conic, toriconic, ellipsoidal, hemispherical), then enter the number of
     baffles when the latter are present and enter the vessel geometric parameters using the diagram as a
     reference.
     The number and the nature of the data to be entered depend on the choice carried out.



        1.3. Mixing device

    Choose a mixer in ProSim Batch library
    Click on Mixing device, then on None (no mixer has been defined for the moment). Choose a
    mixing device in the proposed library. The diagram of the mobile is displayed and the geometric
    parameters to be supplied are activated. The input of the immersed mass, the immersed volume and
    the material specific heat is not compulsory but recommended for a better calculation of the thermal
    inertia and of the heat exchange area.
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch         Technological characteristics - 9
     _______________________________________________________________________________


     The geometric data entered for a type of mixer are kept, even if the type of mixer is subsequently
     modified.

     Integrate a mixer in ProSim Batch library
     Choose User as a mixer in the list of available mixers, then click on User Coefficients to describe
     the mixer performances.

     For a heating and/or cooling device via immersed exchanger (coil), the a b c d e f g h i
     parameters are the calculation correlation coefficients of the process side film coefficient . This
     correlation is established as follows :

                                                           d                     f          g
                                                c          1  e  D TU           µ     D e  h  2 i
                           h i = λ a (R e ) (Pr )
                                                      1
                                          b        D       
                                                           D                     
                                                                                     µ     
                                                                                            D  B
                                                     e             D              w           
     with :
                             2
                         DTU N ρ                                             Reynolds number
                  Re =
                                 µ



                      Cp µ                                                            Prandtl number
               Pr =
                       λ

     l : thermal conductivity of the process fluid at T temperature
     De : external diameter of the coil tube
     D : vessel internal diameter
     DTU : diameter of the mixing device
     N : mixing speed
     r : volumic mass of the process fluid at T temperature
     m : dynamic viscosity of the process fluid at T temperature
     Cp : heat capacity of the process fluid at T temperature
     mw : dynamic viscosity of the process fluid at Tw lining temperature
     B : number of baffles on the vessel border

     By default : a = 0,87 ; b = 0,62 ; c = 0,33 ; d = 0 ; e = 1 ; f = 0 ; g = 0,14 ; h = 0 ; i = 0




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch        Technological characteristics - 10
     _______________________________________________________________________________



     For a heating and/or cooling system via the lining, the a b c d e f g h i parameters are the
     calculation correlation coefficients of the process side film coefficient. This correlation is
     established as follows :

                                                 d       e             f                g             h         i
                          λ              c  D   D TU   µ              D TU           D TU     Ha 
                     h i = a (R e ) (Pr ) 
                                   b
                                           H   D  µ
                                                                 
                                                                          
                                                                            l      
                                                                                           
                                                                                             l       
                                                                                                           
                          D                 l          w              1              2        D 

     with :
     l    : thermal conductivity of the process fluid at T temperature
     D : vessel internal diameter
     DTU : diameter of the mixing device
     N : rotational speed of the mixing device
     r    : volumic mass of the process fluid at T temperature
     m : dynamic viscosity of the process fluid at T temperature
     Cp : heat capacity of the process fluid at T temperature
     µw : dynamic viscosity of the process fluid at Tw lining temperature
     Hl : liquid height in the vessel
     l1 : distance between the mobile and the vessel border
     l2 : width of the mobile

     By default a = 0,36 ; b = 0,67 ; c = 0,33 ; d = 0 ; e = 0 ; f = 0,14 ; g = 0 ; h = 0 ; i = 0.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                     ProSim Batch        Technological characteristics - 11
      _______________________________________________________________________________



     2. Condensation device

        2.1. Generalities

     When designing a new batch distillation column or a new batch chemical reactor (diphasic and
     closed), the condenser duty can be calculated automatically by the program in order to insure a total
     condensation of the head vapors. On the other hand, for the simulation of an existing column or
     reactor, the condenser duty will depend on the technological characteristics of the condensation
     device implemented. In this case, the fraction condensed and the output temperature of condensates
     can vary during the time, because the head vapors can change in temperature, flow rate or
     composition. The purpose of this chapter is to describe the characteristics of the condensation
     device, these characteristics will allow ProSim Batch to calculate in particular the fraction actually
     condensed and the return temperature of condensates.

     The condensation device taken into account can be constituted of two stages, each stage will be
     partial, total or sub-cooled according to the nature, the flow rate and the temperature of the vapors
     entering the condenser. Each stage can be cooled by different cooling fluids :


                                               Cooling                        Cooling
                                                fluid                          fluid
                                               stage 1                        stage 2



                                                                                                  Non condensed
           Head vapors                                                                               vapors

                                               stage 1                        stage 2


                         Reflux




                                                     Product

    For each condensation stage, if the condenser is “shell/tubes” type (TEMA E shell type, 1 shell pass,
    n tubes passes, simple segment baffles), condensing vapor flowing into the shell, ProSim Batch
    allows to calculate, at each time, from the heat exchanger geometry and the input data on cooling
    fluid :
           • the heat exchange coefficient,
           • the condensates output temperature,
           • the cooling fluid output temperature,
www.cadfamily.com EMail:cadserv21@hotmail.com
           • the condenser duty, and thus the condensed fraction.
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch        Technological characteristics - 12
     _______________________________________________________________________________


     It is also possible to specify a global heat exchange coefficient.

     When it is calculated, the heat exchange coefficient takes into account :
         • the process side fooling factor (shell side)
         • the process side film coefficient
         • the conduction in the tubes wall
         • the cooling fluid side film coefficient
         • the cooling fluid side fooling factor (tube side).


     This calculation is also valid when the vapors contain non-condensables gas.

     For other heat exchangers types, the user can specify at the level of each stage a heat exchange area
     and a global heat exchange coefficient (constant for each operating step). In this case, ProSim Batch
     allows to calculate, at each time, from cooling fluid characteristics :
           • the condensates output temperature,
           • the cooling fluid output temperature,
           • the condenser duty, and thus the condensed fraction.




        2.2. Condenser geometry

     If your condenser is a shell and tubes heat-exchanger (TEMA E), click on Geometry, in the window
     CONDENSER GEOMETRY.



                                                                                          Select a tubes
                                                                                          layout

                                                                                     Enter all informations
                                                                                     requested with the help of
                                                                                     the diagram.




                                                                                        Click on the Shell button



                                                                                    Then, store your condenser in
                                                                                    the technological database




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch        Technological characteristics - 13
     _______________________________________________________________________________


           2.2.1. Tubes layout

                                                     Ptub                                         Ptub
                  Ptub




                square                            triangular                       rotaded square

     After the selection of one tubes layout, enter :
                 Ptub       : the tubes layout
                 Dtub       : the tubes internal diameter
                 Etub       : the tubes thickness


           2.2.2. Shell description

     In the window CONDENSER GEOMETRY, click on Shell.




                                                                           See the diagram to
                                                                           enter the value


                                                                         Indicate the number of
                                                                         baffles and a possible
                                                                         fouling factor




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch        Technological characteristics - 14
     _______________________________________________________________________________



     3. Technological database

     A technological database is delivered with ProSim Batch.
     It allows to save a precious time in data input, containing :
            • a vessel library
            • a service fluids library (heating/cooling system and condenser)
            • a jacket heating/cooling system library
            • an half-pipe heating/cooling system library
            • a vessel walls library


     In corresponding windows, the database is accessible by using the button Load.......... .

     The technological database, containing several libraries, is open. It means the user could easily add
     its own vessel, service fluid, jacket, ... .

     The database corresponds to the file "techno.dat", which is in the ProSim Batch installation
     directory.


        3.1. Vessel's library

                     Type             Internal    Radius of the great   radius of the
                                     diameter        sphere part            torus
                                       (mm)             (mm)               (mm)
              De Dietrich 63L           486.             508.               50.8
              De Dietrich 100L          486.             508.               50.8
              De Dietrich 160L          580.             600.                60.
              De Dietrich 250L          680.             700.                70.
              De Dietrich 400L          780.             800.                80.
              De Dietrich 630L          976.            1000.               100.
              De Dietrich 1000L        1172.            1200.               120.
              De Dietrich 1600L        1368.            1400.               140.
              De Dietrich 2500L        1564.            1600.               160.
              De Dietrich 4000L        1760.            1800.               180.
              De Dietrich 6300L        1956.            2000.               200.
              De Dietrich 8000L        2152.            1760.              338.8
              De Dietrich 10000L       2348.            1920.              369.6
              De Dietrich 12500L       2348.            1920.              369.6
              De Dietrich 16000L       2544.            2080.              400.4
              De Dietrich 20000L       2740.            2240.              431.2
              De Dietrich 25000L       2940.            2400.               462.
              De Dietrich 32000L       3332.            2720.              523.6
              De Dietrich 40000L       3332.            2720.              523.6




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch        Technological characteristics - 15
     _______________________________________________________________________________


     These vessels have all torispherical shape.



                                                   D
                                             Torispherical




                                          R2
                                                       R1




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch        Technological characteristics - 16
     _______________________________________________________________________________



        3.2. Service fluid's library

     Hereunder is given the list of the service fluids included in the library, with their properties, given
     with following units :
            Temperature in °C
            Density in kg/m3
            Viscosity en Cp
            Thermal conductivity in W/m/°C
            Mass specific heat in J/kg/°C

     Fluid : Breox HTF 14                                       Fluid : Transcal 40
     Composition : Polyalkylene glycol                          Composition : Mineral oil
     Manufacturer : BP                                          Manufacturer : SFBP
     Reference temperature              0               200     Reference temperature              20          200
     Density                           1061             899     Density           830              695
     Viscosity                          557             2,697   Viscosity                          24,9       0,751
     Thermal conductivity               0,202           0,154   Thermal conductivity               0,139      0,126
     Mass specific heat                1766             2429    Mass specific heat                 1926       2592


     Fluid : Transcal 65                                        Fluid : Transcal 80
     Composition : Mineral oil                                  Composition : Mineral oil
     Manufacturer : SFBP                                        Manufacturer : SFBP
     Reference temperature             0                200     Reference temperature               0          200
     Density                           887              736     Density                            891         742
     Viscosity                         266,1            0,898   Viscosity                           535        1,14
     Thermal conductivity              0,134            0,12    Thermal conductivity                0,133     0,119
     Mass specific heat                1800             2529    Mass specific heat                 1796       2487


     Fluid : Trancal 160                                        Fluid : Dowtherm A
     Composition : Mineral oil                                  Composition : diphenyle/biphenil
     Manufacturer : SFBP                                        Manufacturer : Dow chemical
     Reference temperature             20               200     Reference temperature               60         300
     Density                           882              748     Density                            1028        800
     Viscosity                         300              1,496   Viscosity                           1,731     0,224
     Thermal conductivity              0,131            0,118   Thermal conductivity                0,136     0,108
     Mass specific heat                1860             2510    Mass specific heat                  1687      2405


     Fluid : Dowtherm G                                         Fluid : Dowtherm J
     Composition : Mixture of di tri anyles compounds           Composition : diethylbenzene isomer mixture
     Manufacturer : Dow chemical                                Manufacturer : Dow chemical
     Reference temperature               0              200     Reference temperature            0             200
     Density                            1120            957     Density                          877,61        709
     Viscosity                           35             0,603   Viscosity                        1,176        0,163
     Thermal conductivity                0,138          0,119   Thermal conductivity             0,134        0,118
     Mass specific heat                  1493           1957    Mass specific heat               1773,64      2202




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch        Technological characteristics - 17
     _______________________________________________________________________________




     Fluid : Dowtherm LF                                    Fluid : Syltherm 800
     Composition : diphenyle/biphenyle ethyle               Composition : Polydimethylsiloxane
     Manufacturer : Dow chemical                            Manufacturer : Dow corning
     Reference temperature             0            200     Reference temperature            0             200
     Density                         1049,7         898     Density                          954           774
     Viscosity                         9,972        0,404   Viscosity                        15            1,053
     Thermal conductivity              0,145        0,117   Thermal conductivity             0,139         0,101
     Mass specific heat                1570         2156    Mass specific heat               1575          1917


     Fluid : 200 Fluid/20cst                                Fluid : Thermelf 32
     Composition : Polydimethylsiloxane                     Composition : Mineral oil
     Manufacturer : Dow corning                             Manufacturer : Elf
     Reference temperature            0             100     Reference temperature              20          200
     Density                          979           893     Density                           878          755
     Viscosity                        38,824        6,43    Viscosity                          79,9        1,057
     Thermal conductivity             0,146         0,127   Thermal conductivity               0,134       0,121
     Mass specific heat               1441,75       1478    Mass specific heat                1884         2512


     Fluid : Thermelf 100                                   Fluid : Thermelf 320
     Composition : Mineral oil                              Composition : Mineral oil
     Manufacturer : Elf                                     Manufacturer : Elf
     Reference temperature              20          200     Reference temperature              50          200
     Density                            887         766     Density                            876         775
     Viscosity                          370         1,716   Viscosity                          162         2,495
     Thermal conductivity               0,129       0,117   Thermal conductivity               0,125       0,115
     Mass specific heat                 1863        2470    Mass specific heat                 1936,5      2449


     Fluid : Essotherm 500                                  Fluid : Essotherm 550
     Composition : distillation of brut petroleum           Composition : distillation of brut petroleum
     Manufacturer : Esso                                    Manufacturer : Esso
     Reference temperature               0          200     Reference temperature               20         200
     Density                             872        740     Density                             875        758
     Viscosity                           174        1,036   Viscosity                           75         1,364
     Thermal conductivity                0,136      0,121   Thermal conductivity                0,132      0,119
     Mass specific heat                  1801       2525    Mass specific heat                  1856       2504


     Fluid : Marlotherm L                                   Fluid : Marlotherm N
     Composition : benzyl toluene mixture                   Composition : alkyl benzenes isomer mixture
     Manufacturer : Huls                                    Manufacturer : Huls
     Reference temperature             0            200     Reference temperature            0             240
     Density                           1004         850     Density                          901           744
     Viscosity                         7,53         0,442   Viscosity                        288           0,61
     Thermal conductivity              0,135        0,108   Thermal conductivity             0,136         0,094
     Mass specific heat                1550         2220    Mass specific heat               1740          2870




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch        Technological characteristics - 18
     _______________________________________________________________________________




     Fluid : Marlotherm S                              Fluid : Santotherm 75
     Composition : dibenzyl toluene mixture            Composition : Terphenyle/Quaterphenyle
     Manufacturer : Huls                               Manufacturer : Monsanto
     Reference temperature             20      300     Reference temperature           49                249
     Density                          1029     834     Density                         1089             943
     Viscosity                         41      0,425   Viscosity                       118              0,783
     Thermal conductivity              0,132   0,102   Thermal conductivity            0,134             0,12
     Mass specific heat                1580    2550    Mass specific heat              1633             2165


     Fluid : Mobiltherm 603                           Fluid : Santotherm 55
     Composition : Mineral oil                        Composition : Synthetic hydrocarbures
     Manufacturer : Mobil                             Manufacturer : Monsanto
     Reference temperature            0        300    Reference temperature             0                200
     Density                          876      689    Density                          903               769
     Viscosity                        149      0,4    Viscosity                         270,9           0,923
     Thermal conductivity             0,1358   0,1145 Thermal conductivity              0,139            0,12
     Mass specific heat               1820     2870   Mass specific heat               1825              2571


     Fluid : Santotherm 44                             Fluid : Santotherm 88
     Composition : esters mixture                      Composition : Synthetic Hydrocarbure
     Manufacturer : Monsanto                           Manufacturer : Monsanto
     Reference temperature            0        200     Reference temperature            150              300
     Density                         941       785     Density                          1010             890
     Viscosity                        38       0,667   Viscosity                        1,62            0,374
     Thermal conductivity             0,144    0,114   Thermal conductivity             0,127           0,115
     Mass specific heat               1897     2395    Mass specific heat              1968             2282


     Fluid : Santotherm 60                             Fluid : Santotherm VP 1
     Composition : polyaromatic compounds              Composition : Eutectique oxyde of diphenyle/biphenyle
     Manufacturer : Monsanto                           Manufacturer : Monsanto
     Reference temperature            0        200     Reference temperature             27               249
     Density                         1005      870     Density                           1056            867
     Viscosity                        22,6     0,565   Viscosity                         4               0,277
     Thermal conductivity             0,1355   0,118   Thermal conductivity              0,139           0,106
     Mass specific heat               1528     2261    Mass specific heat                1574            2186


     Fluid : Santotherm 66                             Fluid : Gilotherm ADX 10
     Composition : Terphényle hydrogéné                Composition : Synthetic alkylbenzènes mixture
     Manufacturer : Monsanto                           Manufacturer : Rhone Poulenc
     Reference temperature           0         200     Reference temperature             0               200
     Density                         1021      885     Density                           871             725
     Viscosity                       1021      0,876   Viscosity                         9,58           0,384
     Thermal conductivity            0,121     0,107   Thermal conductivity              0,13            0,11
     Mass specific heat              1528      2223    Mass specific heat                1854            2478




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch        Technological characteristics - 19
     _______________________________________________________________________________




     Fluid : Gilotherm TH                                        Fluid : Gilotherm DO
     Composition : Polyphenyles                                  Composition : Eutectique of diphenyle/biphenyle
     Manufacturer : Rhone Poulenc                                Manufacturer : Rhone Poulenc
     Reference temperature             0                 200     Reference temperature             20               300
     Density                          1015               872     Density                           1065             800
     Viscosity                         846               0,82    Viscosity                         3,97             0,216
     Thermal conductivity              0,125             0,113   Thermal conductivity              0,14             0,102
     Mass specific heat               1414               2205    Mass specific heat                1561             2350


     Fluid : Gilotherm ALD                                       Fluid : OMP Terphenyle
     Composition : Synthetic alkylbenzenes mixture               Composition : terphenyles mixture
     Manufacturer : Rhone Poulenc                                Manufacturer : Rhone Poulenc
     Reference temperature             0                 200     Reference temperature               250            400
     Density                           884               745     Density                             917            786
     Viscosity                         644               0,775   Viscosity                           0,587          0,24
     Thermal conductivity              0,115             0,099   Thermal conductivity                0,123          0,108
     Mass specific heat               1880               2525    Mass specific heat                  2248           2604


     Fluid : O-terphenyle                                        Fluid : Gilotherm D12
     Composition : O-terphenyle (1,2-diphenyl-benzene)           Composition : aliphatic hydrocarbures
     Manufacturer : Rhone Poulenc                                Manufacturer : Rhone Poulenc
     Reference temperature             200               300     Reference temperature             0                200
     Density                           942               856     Density                          775,5             630
     Viscosity                         0,81              0,351   Viscosity                         2,33             0,189
     Thermal conductivity              0,117             0,106   Thermal conductivity              0,124            0,071
     Mass specific heat                2106              2378    Mass specific heat                2002             2637


     Fluid : Gilotherm delta                                     Fluid : OM2 Terphényle
     Composition : Synthetic Hydrocarbure polyphenyles           Composition : terphenyle mixture
     Manufacturer : Rhone Poulenc                                Manufacturer : Rhone Poulenc
     Reference temperature            100              300       Reference temperature               150            400
     Density                          970              780       Density                             991            783
     Viscosity                        0,951            0,203     Viscosity                           1,566         0,2271
     Thermal conductivity             0,1335           0,103     Thermal conductivity                0,128          0,102
     Mass specific heat               1797             2469      Mass specific heat                  1955           2558


     Fluid : OMD terphényle                                      Fluid : Gilotherm RD
     Composition : biphenyle and terphenyles mixture             Composition : Alkylbenzenes mixture
     Manufacturer : Rhone Poulenc                                Manufacturer : Rhone Poulenc
     Reference temperature             100               300     Reference temperature            0                 200
     Density                           1008              851     Density                         883                742
     Viscosity                         2,72              0,332   Viscosity                        30                0,512
     Thermal conductivity              0,132             0,112   Thermal conductivity             0,121             0,1
     Mass specific heat                1783              2386    Mass specific heat               1731              2599




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch        Technological characteristics - 20
     _______________________________________________________________________________




     Fluid : Thermia C                                  Fluid : Seriola 2100
     Composition : Mineral oil                          Composition : Mineral oil
     Manufacturer : Shell                               Manufacturer : Total
     Reference temperature           0         300      Reference temperature           50              200
     Density                         884       690      Density                        856              759
     Viscosity                       265       0,483    Viscosity                       25,68           1,29
     Thermal conductivity            0,134     0,112    Thermal conductivity            0,13           0,119
     Mass specific heat              1800      2931     Mass specific heat             1985            2522


     Fluid : Thermia sol                              Fluid : Seriola 1100
     Composition : Isoparaffines                      Composition : Mineral oil
     Manufacturer : Shell                             Manufacturer : Total
     Reference temperature           0         150    Reference temperature             0               200
     Density                         818       719    Density                           868             736
     Viscosity                       6,953     0,5033 Viscosity                         174             0,92
     Thermal conductivity            0,145     0,134 Thermal conductivity               0,136          0,121
     Mass specific heat              1873      2432   Mass specific heat                1800           2525


     Fluid : Thermia E                                Fluid : Seriola 6100
     Composition : Mineral oil                        Composition : Mineral oil
     Manufacturer : Shell                             Manufacturer : Total
     Reference temperature           50        300    Reference temperature             50              200
     Density                         880       718    Density                          865              764
     Viscosity                       68,64     0,5744 Viscosity                         64,875         1,986
     Thermal conductivity            0,127     0,108 Thermal conductivity               0,128          0,117
     Mass specific heat              1968      2847   Mass specific heat               1965            2490



     Fluid : Seriola SY 3200                            Ethylene glycol (20%, 40%, 60%, 80%) and Propylene
     Composition : Synthetic mixture                    Glycol are also in the service fluid's library.
     Manufacturer : Total
     Reference temperature            0        200
     Density                         1013,8    867
     Viscosity                        350      0,7803
     Thermal conductivity             0,125    0,113
     Mass specific heat               1450     2190




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch        Technological characteristics - 21
     _______________________________________________________________________________



        3.3. Jacket's library


              Type              Thickness     Height                        Jacket thickness
                                  (mm)         (mm)
     Pfaudler RA 48(1100L)       60.325        1143.
     Pfaudler RA 48(1900L)       60.325        1778.
     Pfaudler RA 60(2800L)       60.325       1701.8
     Pfaudler RA 60(3800L)       58.737       2209.8
     Pfaudler RA 78(5700L)       55.563       2146.3
     Pfaudler RA 78(7600L)       55.563       2628.9
     Pfaudler RA 96(11400L)        50.8       2565.4
     Pfaudler RA 96(15100L)        50.8       3378.2
     De Dietrich AE 63             40.          300.
     De Dietrich AE 100            40.          500.                            Ee
     De Dietrich AE 160            43.          600.
     De Dietrich AE 250            43.          690.
     De Dietrich AE 400            43.          890.
     De Dietrich AE 630            42.          890.
     De Dietrich AE 1000           41.        1090.
     De Dietrich AE 1600           40.        1280.
     De Dietrich AE 2500           39.        1480.                           Jacket height
     De Dietrich AE 4000           38.        1880.
     De Dietrich AE 6300           36.        2380.
     De Dietrich BE 1600           40.        1545.
     De Dietrich BE 2500           39.        1755.
     De Dietrich BE 4000           38.        2170.
     De Dietrich BE 6300           36.        2685.
     De Dietrich BE 8000           36.        2480.
     De Dietrich BE 10000          36.        2610.
     De Dietrich BE 12500          36.        3210.
     De Dietrich BE 16000          34.        3460.
     De Dietrich BE 20000          34.        3715.
     De Dietrich BE 25000          34.        4035.                                            Hm
     De Dietrich BE 32000          57.        4040.
     De Dietrich BE 40000          57.        4960.
     De Dietrich CE 1600           40.        1356.
     De Dietrich CE 2500           39.        1564.
     De Dietrich CE 4000           38.        1967.
     De Dietrich CE 6300           36.        2475.
     De Dietrich CE 8000           36.        2480.
     De Dietrich CE 10000          36.        2610.
     De Dietrich CE 12500          36.        3210.
     De Dietrich CE 16000          34.        3460.
     De Dietrich CE 20000          34.        3715.
     De Dietrich CE 25000          34.        4035.
     De Dietrich CE 32000          57.        4040.
     De Dietrich CE 40000          57.        4960.



www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch        Technological characteristics - 22
     _______________________________________________________________________________


        3.4. Half-pipe's library



                            Pitch   Internal   Radius   Height         Pitch, internal height and radius
             Type           (mm)     height     (mm)    (mm)
                                     (mm)
     De Dietrich AE 630      90.     25.15     25.15      805.
     De Dietrich AE 1000     90.     25.15     25.15     1000.
     De Dietrich AE 1600     90.     25.15     25.15     1185.
     De Dietrich AE 2500    125.     39.45     39.45     1380.                          Radius
     De Dietrich AE 4000    125.     39.45     39.45     1765.
     De Dietrich AE 6300    125.     39.45     39.45     2260.                       Height
     De Dietrich BE 1600     90.     25.15     25.15     1435.
     De Dietrich BE 2500    125.     39.45     39.45     1640.
     De Dietrich BE 4000    125.     39.45     39.45     2040.
     De Dietrich BE 6300    125.     39.45     39.45     2550.
     De Dietrich BE 8000    125.     39.45     39.45     2335.
     De Dietrich BE 10000   125.     39.45     39.45     2460.
                                                                             Pitch
     De Dietrich BE 12500   125.     39.45     39.45     3060.
     De Dietrich BE 16000   150.     52.15     52.15     3305.
     De Dietrich BE 20000   150.     52.15     52.15     3540.
     De Dietrich BE 25000   150.     52.15     52.15     3855.
     De Dietrich BE 32000   150.     52.15     52.15     3835.
     De Dietrich BE 40000   150.     52.15     52.15     4745.
     De Dietrich CE 1600    90.      25.15     25.15     1246.
     De Dietrich CE 2500    125.     39.45     39.45     1449.
     De Dietrich CE 4000    125.     39.45     39.45     1837.
     De Dietrich CE 6300    125.     39.45     39.45     2340.                 Half-pipe height
     De Dietrich CE 8000    125.     39.45     39.45     2335.
     De Dietrich CE 10000   125.     39.45     39.45     2460.
     De Dietrich CE 12500   125.     39.45     39.45     3060.
     De Dietrich CE 16000   150.     52.15     52.15     3305.
     De Dietrich CE 20000   150.     52.15     52.15     3540.
     De Dietrich CE 25000   150.     52.15     52.15     3855.
     De Dietrich CE 32000   150.     52.15     52.15     3835.
     De Dietrich CE 40000   150.     52.15     52.15     4745.

                                                                                                  Hn




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                    ProSim Batch        Technological characteristics - 23
     _______________________________________________________________________________



        3.5. Vessel wall's library

     The characteristics of De Dietrich vessels have been entered.

     The library contains only glass lined vessels with no fouling factor.

     It is also possible to modify the transfer properties values to take into account other materials.




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                       Appendix
     _______________________________________________________________________




                                           Appendix




                                    Pure components list

                                    in Standard database




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                     Appendix - 1
     _______________________________________________________________________



          Identification    Chemical formula                         Name
             number
        915                                    AIR
        2986               Ag                  SILVER
        2925               Al                  ALUMINUM
        2926               AlCl3               ALUMINUM CHLORIDE
        1915               AlH3O3              ALUMINUM HYDROXIDE
        1933               AlO4P               ALUMINUM PHOSPHATE (ORTHO)
        2927               Al2O3               ALUMINUM OXIDE
        2968               Al2O12S3            ALUMINUM SULFATE
        914                Ar                  ARGON
        1992               As                  ARSENIC
        926                AsH3                ARSINE
        3928               As2O3               ARSENIC TRIOXIDE
        1961               BCl3                BORON TRICHLORIDE
        1942               BF3                 BORON TRIFLUORIDE
        2901               BH3O3               BORIC ACID
        1983               B2H6                DIBORANE
        2976               B4H20Na2O17         BORAX
        3990               Be                  BERYLLIUM
        1999               Bi                  BISMUTH
        1906               BrH                 HYDROGEN BROMIDE
        1948               BrK                 POTASSIUM BROMIDE
        2938               BrNa                SODIUM BROMIDE
        922                Br2                 BROMINE
        1991               C                   CARBON
        2985               CBaO3               BARIUM CARBONATE
        2686               CBrClF2             BROMOCHLORODIFLUOROMETHANE
        2641               CBrCl3              BROMOTRICHLOROMETHANE
        2687               CBrF3               BROMOTRIFLUOROMETHANE
        2688               CBr2F2              DIBROMODIFLUOROMETHANE
        2970               CCaO3               CALCIUM CARBONATE
        1606               CClF3               CHLOROTRIFLUOROMETHANE
        1594               CClN                CYANOGEN CHLORIDE
        1601               CCl2F2              DICHLORODIFLUOROMETHANE
        1894               CCl2O               PHOSGENE
        1602               CCl3F               TRICHLOROFLUOROMETHANE
        1501               CCl4                CARBON TETRACHLORIDE
        1850               CF2O                CARBONYL FLUORIDE
        1616               CF4                 CARBON TETRAFLUORIDE
        1698               CHBr3               TRIBROMOMETHANE
        1604               CHClF2              CHLORODIFLUOROMETHANE
        1696               CHCl2F              DICHLOROFLUOROMETHANE
        1521               CHCl3               CHLOROFORM
        1615               CHF3                TRIFLUOROMETHANE
        1771               CHN                 HYDROGEN CYANIDE
        5853               CHNaO2              SODIUM FORMATE
        2936               CHNaO3              SODIUM BICARBONATE
        2639               CH2BrCl             BROMOCHLOROMETHANE
        2637               CH2Br2              DIBROMOMETHANE
www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                     Appendix - 2
     _______________________________________________________________________


        1600            CH2ClF              CHLOROFLUOROMETHANE
        1511            CH2Cl2              DICHLOROMETHANE
        1614            CH2F2               DIFLUOROMETHANE
        1692            CH2I2               DIIODOMETHANE
        1001            CH2O                FORMALDEHYDE
        1251            CH2O2               FORMIC ACID
        1641            CH3Br               METHYL BROMIDE
        1502            CH3Cl               METHYL CHLORIDE
        3937            CH3Cl3Si            METHYL TRICHLOROSILANE
        1613            CH3F                METHYL FLUORIDE
        1681            CH3I                METHYL IODIDE
        2851            CH3NO               FORMAMIDE
        1760            CH3NO2              NITROMETHANE
        1               CH4                 METHANE
        3936            CH4Cl2Si            METHYL DICHLOROSILANE
        1877            CH4N2O              UREA
        6856            CH4N2S              THIOUREA
        1101            CH4O                METHANOL
        4874            CH4O3S              METHANESULFONIC ACID
        1801            CH4S                METHYL MERCAPTAN
        3935            CH5ClSi             METHYL CHLOROSILANE
        1701            CH5N                METHYLAMINE
        3984            CH6Si               METHYL SILANE
        2942            CK2O3               POTASSIUM CARBONATE
        5891            CNNa                SODIUM CYANIDE
        1768            CN4O8               TETRANITROMETHANE
        2935            CNa2O3              SODIUM CARBONATE
        908             CO                  CARBON MONOXIDE
        1893            COS                 CARBONYL SULFIDE
        909             CO2                 CARBON DIOXIDE
        1938            CS2                 CARBON DISULFIDE
        2953            CSi                 SILICON CARBIDE
        2690            C2BrF3              BROMOTRIFLUOROETHYLENE
        1611            C2Br2F4             1,2-DIBROMOTETRAFLUOROETHANE
        2691            C2ClF3              CHLOROTRIFLUOROETHYLENE
        2692            C2ClF5              CHLOROPENTAFLUOROETHANE
        1693            C2Cl2F4             1,1-DICHLOROTETRAFLUOROETHANE
        1609            C2Cl2F4             1,2-DICHLOROTETRAFLUOROETHANE
        2655            C2Cl3F3             1,1,2-TRICHLOROTRIFLUOROETHANE
        1542            C2Cl4               TETRACHLOROETHYLENE
        2658            C2Cl4F2             1,1,1,2-TETRACHLORODIFLUOROETHANE
        2656            C2Cl4F2             1,1,2,2-TETRACHLORODIFLUOROETHANE
        1855            C2Cl4O              TRICHLOROACETYL CHLORIDE
        1525            C2Cl6               HEXACHLOROETHANE
        1630            C2F4                TETRAFLUOROETHYLENE
        2693            C2F6                HEXAFLUOROETHANE
        2640            C2HBrClF3           HALOTHANE
        1612            C2HClF2             2-CHLORO-1,1-DIFLUOROETHYLENE
        2648            C2HClF4             2-CHLORO-1,1,1,2-TETRAFLUOROETHANE
        1694            C2HCl2F3            2,2-DICHLORO-1,1,1-TRIFLUOROETHANE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                     Appendix - 3
     _______________________________________________________________________


        2647            C2HCl2F3            1,2-DICHLORO-1,1,2-TRIFLUOROETHANE
        1541            C2HCl3              TRICHLOROETHYLENE
        1854            C2HCl3O             DICHLOROACETYL CHLORIDE
        4865            C2HCl3O             TRICHLOROACETALDEHYDE
        4866            C2HCl3O2            TRICHLOROACETIC ACID
        1590            C2HCl5              PENTACHLOROETHANE
        1870            C2HF3O2             TRIFLUOROACETIC ACID
        1646            C2HF5               PENTAFLUOROETHANE
        401             C2H2                ACETYLENE
        1649            C2H2Br4             1,1,2,2-TETRABROMOETHANE
        1608            C2H2ClF3            2-CHLORO-1,1,1-TRIFLUOROETHANE
        1591            C2H2Cl2             1,1-DICHLOROETHYLENE
        1580            C2H2Cl2             cis-1,2-DICHLOROETHYLENE
        1581            C2H2Cl2             trans-1,2-DICHLOROETHYLENE
        1853            C2H2Cl2O            CHLOROACETYL CHLORIDE
        4868            C2H2Cl2O            DICHLOROACETALDEHYDE
        3853            C2H2Cl2O2           DICHLOROACETIC ACID
        2659            C2H2Cl3F            1,1,1-TRICHLOROFLUOROETHANE
        1528            C2H2Cl4             1,1,1,2-TETRACHLOROETHANE
        1529            C2H2Cl4             1,1,2,2-TETRACHLOROETHANE
        1629            C2H2F2              1,1-DIFLUOROETHYLENE
        2650            C2H2F4              1,1,1,2-TETRAFLUOROETHANE
        2660            C2H2F4              1,1,2,2-TETRAFLUOROETHANE
        1100            C2H2O               KETENE
        1014            C2H2O2              GLYOXAL
        1255            C2H2O4              OXALIC ACID
        2694            C2H3Br              VINYL BROMIDE
        1504            C2H3Cl              VINYL CHLORIDE
        2695            C2H3ClF2            1-CHLORO-1,1-DIFLUOROETHANE
        1851            C2H3ClO             ACETYL CHLORIDE
        4867            C2H3ClO             CHLOROACETALDEHYDE
        1852            C2H3ClO2            CHLOROACETIC ACID
        4876            C2H3ClO2            METHYL CHLOROFORMATE
        2649            C2H3Cl2F            1,1-DICHLORO-1-FLUOROETHANE
        1527            C2H3Cl3             1,1,1-TRICHLOROETHANE
        1524            C2H3Cl3             1,1,2-TRICHLOROETHANE
        2696            C2H3F               VINYL FLUORIDE
        1619            C2H3F3              1,1,1-TRIFLUOROETHANE
        1772            C2H3N               ACETONITRILE
        3872            C2H3NO              HYDROXYACETONITRILE
        2793            C2H3NO              METHYL ISOCYANATE
        3956            C2H3NaO2            SODIUM ACETATE
        201             C2H4                ETHYLENE
        1672            C2H4Br2             1,1-DIBROMOETHANE
        1673            C2H4Br2             1,2-DIBROMOETHANE
        1522            C2H4Cl2             1,1-DICHLOROETHANE
        1523            C2H4Cl2             1,2-DICHLOROETHANE
        5857            C2H4Cl2O            BIS(CHLOROMETHYL)ETHER
        1640            C2H4F2              1,1-DIFLUOROETHANE
        2642            C2H4F2              1,2-DIFLUOROETHANE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                     Appendix - 4
     _______________________________________________________________________


        3873            C2H4N2              AMINOACETONITRILE
        3882            C2H4N2O6            ETHYLENE GLYCOL DINITRATE
        3798            C2H4N4              DICYANDIAMIDE
        1002            C2H4O               ACETALDEHYDE
        1441            C2H4O               ETHYLENE OXIDE
        1252            C2H4O2              ACETIC ACID
        1301            C2H4O2              METHYL FORMATE
        2872            C2H4O2S             THIOGLYCOLIC ACID
        1887            C2H4O3              GLYCOLIC ACID
        1290            C2H4O3              PERACETIC ACID
        2812            C2H4S               THIACYCLOPROPANE
        1645            C2H5Br              BROMOETHANE
        1503            C2H5Cl              ETHYL CHLORIDE
        2898            C2H5ClO             2-CHLOROETHANOL
        1861            C2H5ClO             CHLOROMETHYL METHYL ETHER
        1617            C2H5F               ETHYL FLUORIDE
        1682            C2H5I               ETHYL IODIDE
        1742            C2H5N               ETHYLENEIMINE
        2853            C2H5NO              ACETAMIDE
        2852            C2H5NO              N-METHYLFORMAMIDE
        1761            C2H5NO2             NITROETHANE
        2               C2H6                ETHANE
        2969            C2H6AlCl            DIMETHYLALUMINUM CHLORIDE
        3989            C2H6Cl2Si           DIMETHYLDICHLOROSILANE
        1401            C2H6O               DIMETHYL ETHER
        1102            C2H6O               ETHANOL
        1844            C2H6OS              DIMETHYL SULFOXIDE
        6858            C2H6OS              2-MERCAPTOETHANOL
        1201            C2H6O2              ETHYLENE GLYCOL
        5874            C2H6O4S             DIMETHYL SULFATE
        1820            C2H6S               DIMETHYL SULFIDE
        1802            C2H6S               ETHYL MERCAPTAN
        1828            C2H6S2              DIMETHYL DISULFIDE
        6860            C2H6S2              1,2-ETHANEDITHIOL
        3987            C2H7ClSi            DIMETHYLCHLOROSILANE
        1702            C2H7N               DIMETHYLAMINE
        1704            C2H7N               ETHYLAMINE
        1723            C2H7NO              MONOETHANOLAMINE
        2929            C2H7NO2             AMMONIUM ACETATE
        1741            C2H8N2              ETHYLENEDIAMINE
        2948            C2H8N2O4            AMMONIUM OXALATE
        3885            C2H8O6P2            1,2-ETHANE DIPHOSPHONIC ACID
        3985            C2H8Si              DIMETHYL SILANE
        1799            C2N2                CYANOGEN
        2610            C3Cl2F6             1,3-DICHLOROHEXAFLUOROPROPANE
        1699            C3F6                HEXAFLUOROPROPYLENE
        2651            C3F6O               HEXAFLUOROACETONE
        2652            C3F8                OCTAFLUOROPROPANE
        1785            C3H2N2              MALONONITRILE
        1531            C3H3Cl              PROPARGYL CHLORIDE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                     Appendix - 5
     _______________________________________________________________________


        2629            C3H3F5              1,1,1,2,2-PENTAFLUOROPROPANE
        1774            C3H3N               ACRYLONITRILE
        5869            C3H3NO              OXAZOLE
        402             C3H4                METHYLACETYLENE
        301             C3H4                PROPADIENE
        2545            C3H4Cl2             2,3-DICHLOROPROPENE
        1034            C3H4O               ACROLEIN
        1179            C3H4O               PROPARGYL ALCOHOL
        1277            C3H4O2              ACRYLIC ACID
        1091            C3H4O2              beta-PROPIOLACTONE
        1311            C3H4O2              VINYL FORMATE
        1366            C3H4O3              ETHYLENE CARBONATE
        5848            C3H4O3              PYRUVIC ACID
        3268            C3H4O4              MALONIC ACID
        1595            C3H5Cl              2-CHLOROPROPENE
        1544            C3H5Cl              3-CHLOROPROPENE
        1881            C3H5ClO             alpha-EPICHLOROHYDRIN
        4873            C3H5ClO2            ETHYL CHLOROFORMATE
        5866            C3H5ClO2            METHYL CHLOROACETATE
        1532            C3H5Cl3             1,2,3-TRICHLOROPROPANE
        1773            C3H5N               PROPIONITRILE
        1879            C3H5NO              ACRYLAMIDE
        1764            C3H5NO              HYDRACRYLONITRILE
        5872            C3H5NO              LACTONITRILE
        2779            C3H5N3O9            NITROGLYCERINE
        101             C3H6                CYCLOPROPANE
        202             C3H6                PROPYLENE
        2526            C3H6Cl2             1,1-DICHLOROPROPANE
        1526            C3H6Cl2             1,2-DICHLOROPROPANE
        2527            C3H6Cl2             1,3-DICHLOROPROPANE
        1758            C3H6N6              MELAMINE
        1051            C3H6O               ACETONE
        1167            C3H6O               ALLYL ALCOHOL
        1470            C3H6O               METHYL VINYL ETHER
        1003            C3H6O               1-PROPANAL
        1442            C3H6O               1,2-PROPYLENE OXIDE
        1443            C3H6O               1,3-PROPYLENE OXIDE
        2889            C3H6O2              ACETOL
        3864            C3H6O2              2,3-EPOXY-1-PROPANOL
        1302            C3H6O2              ETHYL FORMATE
        1312            C3H6O2              METHYL ACETATE
        1253            C3H6O2              PROPIONIC ACID
        1873            C3H6O2S             3-MERCAPTOPROPIONIC ACID
        2391            C3H6O3              DIMETHYL CARBONATE
        5880            C3H6O3              LACTIC ACID
        4875            C3H6O3              METHOXYACETIC ACID
        1422            C3H6O3              TRIOXANE
        1650            C3H7Br              1-BROMOPROPANE
        1651            C3H7Br              2-BROMOPROPANE
        1530            C3H7Cl              ISOPROPYL CHLORIDE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                     Appendix - 6
     _______________________________________________________________________


        1585            C3H7Cl              n-PROPYL CHLORIDE
        1684            C3H7I               ISOPROPYL IODIDE
        1683            C3H7I               n-PROPYL IODIDE
        1740            C3H7N               ALLYLAMINE
        2726            C3H7N               PROPYLENEIMINE
        1876            C3H7NO              N,N-DIMETHYLFORMAMIDE
        6854            C3H7NO              N-METHYLACETAMIDE
        1762            C3H7NO2             1-NITROPROPANE
        1763            C3H7NO2             2-NITROPROPANE
        3               C3H8                PROPANE
        1104            C3H8O               ISOPROPANOL
        1407            C3H8O               METHYL ETHYL ETHER
        1103            C3H8O               1-PROPANOL
        2860            C3H8O2              2-METHOXYETHANOL
        1431            C3H8O2              METHYLAL
        1211            C3H8O2              1,2-PROPYLENE GLYCOL
        1212            C3H8O2              1,3-PROPYLENE GLYCOL
        1231            C3H8O3              GLYCEROL
        1810            C3H8S               ISOPROPYL MERCAPTAN
        1813            C3H8S               METHYL ETHYL SULFIDE
        1803            C3H8S               n-PROPYL MERCAPTAN
        3969            C3H9Al              TRIMETHYLALUMINUM
        3988            C3H9ClSi            TRIMETHYLCHLOROSILANE
        3970            C3H9Ga              TRIMETHYLGALLIUM
        1719            C3H9N               ISOPROPYLAMINE
        1711            C3H9N               n-PROPYLAMINE
        1703            C3H9N               TRIMETHYLAMINE
        5860            C3H9NO              1-AMINO-2-PROPANOL
        5859            C3H9NO              3-AMINO-1-PROPANOL
        6862            C3H9NO              METHYLETHANOLAMINE
        4885            C3H9O4P             TRIMETHYL PHOSPHATE
        1752            C3H10N2             1,2-PROPANEDIAMINE
        3986            C3H10Si             TRIMETHYL SILANE
        2611            C4Cl2F6             1,2-DICHLOROHEXAFLUOROCYCLOBUTANE
        4877            C4Cl4S              TETRACHLOROTHIOPHENE
        1561            C4Cl6               HEXACHLORO-1,3-BUTADIENE
        2653            C4F8                OCTAFLUORO-2-BUTENE
        2654            C4F8                OCTAFLUOROCYCLOBUTANE
        1622            C4F10               DECAFLUOROBUTANE
        1298            C4H2O3              MALEIC ANHYDRIDE
        418             C4H4                VINYLACETYLENE
        1776            C4H4N2              SUCCINONITRILE
        1478            C4H4O               FURAN
        1099            C4H4O2              DIKETENE
        1295            C4H4O3              SUCCINIC ANHYDRIDE
        2268            C4H4O4              FUMARIC ACID
        1286            C4H4O4              MALEIC ACID
        1821            C4H4S               THIOPHENE
        1583            C4H5Cl              CHLOROPRENE
        1798            C4H5N               cis-CROTONITRILE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                     Appendix - 7
     _______________________________________________________________________


        1789            C4H5N               trans-CROTONITRILE
        1775            C4H5N               METHACRYLONITRILE
        1721            C4H5N               PYRROLE
        2720            C4H5N               VINYLACETONITRILE
        5888            C4H5NO2             METHYL CYANOACETATE
        2773            C4H5N3              2,2'-IMINOBIS-ACETONITRILE
        302             C4H6                1,2-BUTADIENE
        303             C4H6                1,3-BUTADIENE
        404             C4H6                DIMETHYLACETYLENE
        403             C4H6                ETHYLACETYLENE
        1598            C4H6Cl2             1,3-DICHLORO-trans-2-BUTENE
        1593            C4H6Cl2             1,4-DICHLORO-cis-2-BUTENE
        1505            C4H6Cl2             1,4-DICHLORO-trans-2-BUTENE
        1597            C4H6Cl2             3,4-DICHLORO-1-BUTENE
        1036            C4H6O               trans-CROTONALDEHYDE
        1477            C4H6O               2,5-DIHYDROFURAN
        1414            C4H6O               DIVINYL ETHER
        1037            C4H6O               METHACROLEIN
        1215            C4H6O2              2-BUTYNE-1,4-DIOL
        1092            C4H6O2              gamma-BUTYROLACTONE
        1273            C4H6O2              cis-CROTONIC ACID
        1274            C4H6O2              trans-CROTONIC ACID
        1278            C4H6O2              METHACRYLIC ACID
        1341            C4H6O2              METHYL ACRYLATE
        1321            C4H6O2              VINYL ACETATE
        1291            C4H6O3              ACETIC ANHYDRIDE
        2367            C4H6O3              PROPYLENE CARBONATE
        2280            C4H6O4              SUCCINIC ACID
        4851            C4H6O5              DIGLYCOLIC ACID
        4853            C4H6O5              MALIC ACID
        5881            C4H6O6              TARTARIC ACID
        2866            C4H7ClO2            ETHYLCHLOROACETATE
        1782            C4H7N               n-BUTYRONITRILE
        1787            C4H7N               ISOBUTYRONITRILE
        1882            C4H7NO              ACETONE CYANOHYDRIN
        1878            C4H7NO              2-METHACRYLAMIDE
        5890            C4H7NO              3-METHOXYPROPIONITRILE
        1070            C4H7NO              2-PYRROLIDONE
        204             C4H8                1-BUTENE
        205             C4H8                cis-2-BUTENE
        206             C4H8                trans-2-BUTENE
        102             C4H8                CYCLOBUTANE
        207             C4H8                ISOBUTENE
        1536            C4H8Cl2             1,2-DICHLOROBUTANE
        1508            C4H8Cl2             1,4-DICHLOROBUTANE
        1537            C4H8Cl2             2,3-DICHLOROBUTANE
        1005            C4H8O               1-BUTANAL
        1471            C4H8O               1,2-EPOXYBUTANE
        1440            C4H8O               1,2-EPOXY-2-METHYLPROPANE
        1445            C4H8O               ETHYL VINYL ETHER

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                     Appendix - 8
     _______________________________________________________________________


        1052            C4H8O               METHYL ETHYL KETONE
        1006            C4H8O               2-METHYLPROPANAL
        1479            C4H8O               TETRAHYDROFURAN
        1239            C4H8O2              cis-2-BUTENE-1,4-DIOL
        1240            C4H8O2              trans-2-BUTENE-1,4-DIOL
        1256            C4H8O2              n-BUTYRIC ACID
        2422            C4H8O2              1,3-DIOXANE
        1421            C4H8O2              1,4-DIOXANE
        1313            C4H8O2              ETHYL ACETATE
        2881            C4H8O2              4-HYDROXYBUTYRALDEHYDE
        3871            C4H8O2              3-HYDROXY-2-METHYL PROPIONALDEHYDE
        1260            C4H8O2              ISOBUTYRIC ACID
        1322            C4H8O2              METHYL PROPIONATE
        1303            C4H8O2              n-PROPYL FORMATE
        1845            C4H8O2S             SULFOLANE
        2875            C4H8O3              METHYL LACTATE
        1843            C4H8S               TETRAHYDROTHIOPHENE
        1655            C4H9Br              1-BROMOBUTANE
        2638            C4H9Br              2-BROMOBUTANE
        1586            C4H9Cl              n-BUTYL CHLORIDE
        1587            C4H9Cl              sec-BUTYL CHLORIDE
        1535            C4H9Cl              tert-BUTYL CHLORIDE
        1534            C4H9Cl              ISOBUTYL CHLORIDE
        1766            C4H9N               PYRROLIDINE
        2856            C4H9NO              N,N-DIMETHYLACETAMIDE
        1765            C4H9NO              MORPHOLINE
        5               C4H10               n-BUTANE
        4               C4H10               ISOBUTANE
        2752            C4H10N2             PIPERAZINE
        1105            C4H10O              1-BUTANOL
        1107            C4H10O              2-BUTANOL
        1402            C4H10O              DIETHYL ETHER
        1411            C4H10O              METHYL ISOPROPYL ETHER
        1106            C4H10O              2-METHYL-1-PROPANOL
        1108            C4H10O              2-METHYL-2-PROPANOL
        1408            C4H10O              METHYL n-PROPYL ETHER
        6859            C4H10OS             ETHYLTHIOETHANOL
        6857            C4H10OS2            DIMERCAPTOETHYL ETHER
        1220            C4H10O2             1,2-BUTANEDIOL
        1221            C4H10O2             1,3-BUTANEDIOL
        1241            C4H10O2             1,4-BUTANEDIOL
        1238            C4H10O2             2,3-BUTANEDIOL
        1473            C4H10O2             t-BUTYL HYDROPEROXIDE
        1455            C4H10O2             1,2-DIMETHOXYETHANE
        2861            C4H10O2             2-ETHOXYETHANOL
        2876            C4H10O2             2-METHOXY PROPANOL-1
        1219            C4H10O2             2-METHYL-1,3-PROPANEDIOL
        3854            C4H10O2             PROPYLENE GLYCOL MONOMETHYL ETHER
        6855            C4H10O2S            THIODIGLYCOL
        1202            C4H10O3             DIETHYLENE GLYCOL

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                     Appendix - 9
     _______________________________________________________________________


        3883            C4H10O3S            DIETHYLSULFITE
        5875            C4H10O4S            DIETHYL SULFATE
        1841            C4H10S              n-BUTYL MERCAPTAN
        1806            C4H10S              sec-BUTYL MERCAPTAN
        1804            C4H10S              tert-BUTYL MERCAPTAN
        1818            C4H10S              DIETHYL SULFIDE
        1805            C4H10S              ISOBUTYL MERCAPTAN
        1814            C4H10S              METHYL n-PROPYL SULFIDE
        1824            C4H10S2             DIETHYL DISULFIDE
        1712            C4H11N              n-BUTYLAMINE
        1726            C4H11N              sec-BUTYLAMINE
        1727            C4H11N              tert-BUTYLAMINE
        1710            C4H11N              DIETHYLAMINE
        1714            C4H11N              ISOBUTYLAMINE
        6863            C4H11NO             DIMETHYLETHANOLAMINE
        2865            C4H11NO2            2-AMINOETHOXYETHANOL
        1724            C4H11NO2            DIETHANOLAMINE
        2732            C4H12N2O            N-AMINOETHYL ETHANOLAMINE
        4987            C4H12O2Si           DIMETHYLDIMETHOXYSILANE
        1984            C4H12Si             TETRAMETHYLSILANE
        2717            C4H13N3             DIETHYLENE TRIAMINE
        1582            C5Cl6               HEXACHLOROCYCLOPENTADIENE
        1889            C5H4O2              FURFURAL
        1791            C5H5N               PYRIDINE
        315             C5H6                CYCLOPENTADIENE
        414             C5H6                2-METHYL-1-BUTENE-3-YNE
        420             C5H6                1-PENTENE-3-YNE
        421             C5H6                1-PENTENE-4-YNE
        1781            C5H6N2              GLUTARONITRILE
        2855            C5H6O2              FURFURYL ALCOHOL
        1296            C5H6O3              GLUTARIC ANHYDRIDE
        2277            C5H6O4              CITRACONIC ACID
        2278            C5H6O4              ITACONIC ACID
        2844            C5H6S               2-METHYLTHIOPHENE
        2845            C5H6S               3-METHYLTHIOPHENE
        1754            C5H7N               N-METHYLPYRROLE
        5889            C5H7NO2             ETHYL CYANOACETATE
        269             C5H8                CYCLOPENTENE
        309             C5H8                ISOPRENE
        311             C5H8                3-METHYL-1,2-BUTADIENE
        419             C5H8                3-METHYL-1-BUTYNE
        304             C5H8                1,2-PENTADIENE
        305             C5H8                cis-1,3-PENTADIENE
        306             C5H8                trans-1,3-PENTADIENE
        307             C5H8                1,4-PENTADIENE
        308             C5H8                2,3-PENTADIENE
        405             C5H8                1-PENTYNE
        412             C5H8                2-PENTYNE
        2778            C5H8N4O12           PENTAERYTHRITOL TETRANITRATE
        1079            C5H8O               CYCLOPENTANONE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 10
     _______________________________________________________________________


        1096            C5H8O               METHYL ISOPROPENYL KETONE
        1076            C5H8O2              ACETYLACETONE
        1318            C5H8O2              ALLYL ACETATE
        1342            C5H8O2              ETHYL ACRYLATE
        2043            C5H8O2              GLUTARALDEHYDE
        1351            C5H8O2              METHYL METHACRYLATE
        1094            C5H8O2              gamma-VALEROLACTONE
        1331            C5H8O2              VINYL PROPIONATE
        6883            C5H8O3              2-HYDROXYETHYL ACRYLATE
        4852            C5H8O3              LEVULINIC ACID
        5886            C5H8O3              METHYL ACETOACETATE
        2281            C5H8O4              GLUTARIC ACID
        1783            C5H9N               VALERONITRILE
        2722            C5H9NO              n-BUTYL ISOCYANATE
        1071            C5H9NO              N-METHYL-2-PYRROLIDONE
        5876            C5H9NO4             L-GLUTAMIC ACID
        3888            C5H9NS              N-METHYLTHIOPYRROLIDONE
        104             C5H10               CYCLOPENTANE
        212             C5H10               2-METHYL-1-BUTENE
        214             C5H10               2-METHYL-2-BUTENE
        213             C5H10               3-METHYL-1-BUTENE
        209             C5H10               1-PENTENE
        210             C5H10               cis-2-PENTENE
        211             C5H10               trans-2-PENTENE
        1509            C5H10Cl2            1,5-DICHLOROPENTANE
        1061            C5H10O              METHYL ISOPROPYL KETONE
        1007            C5H10O              1-PENTANAL
        1060            C5H10O              2-PENTANONE
        1053            C5H10O              3-PENTANONE
        1304            C5H10O2             n-BUTYL FORMATE
        2305            C5H10O2             sec-BUTYL FORMATE
        2306            C5H10O2             tert-BUTYL FORMATE
        1323            C5H10O2             ETHYL PROPIONATE
        1305            C5H10O2             ISOBUTYL FORMATE
        1319            C5H10O2             ISOPROPYL ACETATE
        1332            C5H10O2             METHYL n-BUTYRATE
        1257            C5H10O2             2-METHYLBUTYRIC ACID
        2332            C5H10O2             METHYL ISOBUTYRATE
        1261            C5H10O2             ISOVALERIC ACID
        2258            C5H10O2             NEOPENTANOIC ACID
        1258            C5H10O2             n-PENTANOIC ACID
        1314            C5H10O2             n-PROPYL ACETATE
        1166            C5H10O2             TETRAHYDROFURFURYL ALCOHOL
        1847            C5H10O2S            3-METHYL SULFOLANE
        1392            C5H10O3             DIETHYL CARBONATE
        5883            C5H10O3             ETHYL LACTATE
        1588            C5H11Cl             1-CHLOROPENTANE
        1767            C5H11N              N-METHYLPYRROLIDINE
        1745            C5H11N              PIPERIDINE
        6852            C5H11NO             tert-BUTYLFORMAMIDE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 11
     _______________________________________________________________________


        8               C5H12               ISOPENTANE
        9               C5H12               NEOPENTANE
        7               C5H12               n-PENTANE
        1113            C5H12O              2,2-DIMETHYL-1-PROPANOL
        2415            C5H12O              ETHYL ISOPROPYL ETHER
        1415            C5H12O              ETHYL PROPYL ETHER
        1112            C5H12O              2-METHYL-1-BUTANOL
        1111            C5H12O              2-METHYL-2-BUTANOL
        1123            C5H12O              3-METHYL-1-BUTANOL
        1124            C5H12O              3-METHYL-2-BUTANOL
        1413            C5H12O              METHYL n-BUTYL ETHER
        1426            C5H12O              METHYL sec-BUTYL ETHER
        1405            C5H12O              METHYL tert-BUTYL ETHER
        1410            C5H12O              METHYL ISOBUTYL ETHER
        1109            C5H12O              1-PENTANOL
        1110            C5H12O              2-PENTANOL
        1120            C5H12O              3-PENTANOL
        2432            C5H12O2             ETHYLAL
        4855            C5H12O2             ETHYLENE GLYCOL MONOPROPYL ETHER
        1214            C5H12O2             NEOPENTYL GLYCOL
        1242            C5H12O2             1,5-PENTANEDIOL
        2219            C5H12O2             2,4-PENTANEDIOL
        2863            C5H12O3             2-(2-METHOXYETHOXY)ETHANOL
        1246            C5H12O4             PENTAERYTHRITOL
        2815            C5H12S              METHYL n-BUTYL SULFIDE
        1815            C5H12S              METHYL t-BUTYL SULFIDE
        1827            C5H12S              n-PENTYL MERCAPTAN
        1713            C5H13N              n-PENTYLAMINE
        1722            C5H13NO2            METHYL DIETHANOLAMINE
        1575            C6Cl6               HEXACHLOROBENZENE
        1864            C6F6                HEXAFLUOROBENZENE
        4870            C6H3ClN2O4          1-CHLORO-2,4-DINITROBENZENE
        4880            C6H3Cl2NO2          1,2-DICHLORO-4-NITROBENZENE
        1592            C6H3Cl3             1,2,4-TRICHLOROBENZENE
        2593            C6H3Cl3             1,3,5-TRICHLOROBENZENE
        2746            C6H3N3O6            1,3,5-TRINITROBENZENE
        1678            C6H4Br2             m-DIBROMOBENZENE
        2882            C6H4ClNO2           m-CHLORONITROBENZENE
        4882            C6H4ClNO2           o-CHLORONITROBENZENE
        4883            C6H4ClNO2           p-CHLORONITROBENZENE
        1573            C6H4Cl2             m-DICHLOROBENZENE
        1572            C6H4Cl2             o-DICHLOROBENZENE
        1574            C6H4Cl2             p-DICHLOROBENZENE
        2740            C6H4N2O4            m-DINITROBENZENE
        2741            C6H4N2O4            o-DINITROBENZENE
        2742            C6H4N2O4            p-DINITROBENZENE
        1098            C6H4O2              QUINONE
        1680            C6H5Br              BROMOBENZENE
        1571            C6H5Cl              MONOCHLOROBENZENE
        2893            C6H5ClO             m-CHLOROPHENOL

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 12
     _______________________________________________________________________


        2892            C6H5ClO             o-CHLOROPHENOL
        2894            C6H5ClO             p-CHLOROPHENOL
        4879            C6H5Cl2N            3,4-DICHLOROANILINE
        4988            C6H5Cl3Si           PHENYLTRICHLOROSILANE
        1860            C6H5F               FLUOROBENZENE
        1691            C6H5I               IODOBENZENE
        3725            C6H5NO2             NIACIN
        1886            C6H5NO2             NITROBENZENE
        501             C6H6                BENZENE
        4858            C6H6ClN             m-CHLOROANILINE
        1859            C6H6ClN             o-CHLOROANILINE
        3860            C6H6ClN             p-CHLOROANILINE
        2733            C6H6N2              cis-DICYANO-1-BUTENE
        2734            C6H6N2              trans-DICYANO-1-BUTENE
        2735            C6H6N2              1,4-DICYANO-2-BUTENE
        2782            C6H6N2O2            m-NITROANILINE
        2780            C6H6N2O2            o-NITROANILINE
        2781            C6H6N2O2            p-NITROANILINE
        2774            C6H6N4              2,2',2''-NITRILOTRIS-ACETONITRILE
        1181            C6H6O               PHENOL
        1244            C6H6O2              1,2-BENZENEDIOL
        1245            C6H6O2              1,3-BENZENEDIOL
        1186            C6H6O2              p-HYDROQUINONE
        1248            C6H6O3              1,2,3-BENZENETRIOL
        1842            C6H6S               PHENYL MERCAPTAN
        1792            C6H7N               ANILINE
        1797            C6H7N               2-METHYLPYRIDINE
        2797            C6H7N               3-METHYLPYRIDINE
        2799            C6H7N               4-METHYLPYRIDINE
        331             C6H8                1,3-CYCLOHEXADIENE
        332             C6H8                1,4-CYCLOHEXADIENE
        312             C6H8                METHYLCYCLOPENTADIENE
        1777            C6H8N2              ADIPONITRILE
        2798            C6H8N2              METHYLGLUTARONITRILE
        2727            C6H8N2              m-PHENYLENEDIAMINE
        2725            C6H8N2              o-PHENYLENEDIAMINE
        2750            C6H8N2              p-PHENYLENEDIAMINE
        1757            C6H8N2              PHENYLHYDRAZINE
        5858            C6H8N2O             BIS(CYANOETHYL)ETHER
        2387            C6H8O4              DIMETHYL MALEATE
        5877            C6H8O6              ASCORBIC ACID
        5879            C6H8O7              CITRIC ACID
        270             C6H10               CYCLOHEXENE
        319             C6H10               2,3-DIMETHYL-1,3-BUTADIENE
        2310            C6H10               1,2-HEXADIENE
        313             C6H10               1,4-HEXADIENE
        310             C6H10               1,5-HEXADIENE
        320             C6H10               cis,trans-2,4-HEXADIENE
        314             C6H10               trans,trans-2,4-HEXADIENE
        413             C6H10               1-HEXYNE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 13
     _______________________________________________________________________


        407             C6H10               2-HEXYNE
        406             C6H10               3-HEXYNE
        286             C6H10               1-METHYLCYCLOPENTENE
        287             C6H10               3-METHYLCYCLOPENTENE
        288             C6H10               4-METHYLCYCLOPENTENE
        1080            C6H10O              CYCLOHEXANONE
        1065            C6H10O              MESITYL OXIDE
        1093            C6H10O2             epsilon-CAPROLACTONE
        1352            C6H10O2             ETHYL METHACRYLATE
        1343            C6H10O2             n-PROPYL ACRYLATE
        5887            C6H10O3             ETHYL ACETOACETATE
        2873            C6H10O3             2-HYDROXYETHYL METHACRYLATE
        1292            C6H10O3             PROPIONIC ANHYDRIDE
        1285            C6H10O4             ADIPIC ACID
        1393            C6H10O4             DIETHYL OXALATE
        1387            C6H10O4             ETHYLENE GLYCOL DIACETATE
        2380            C6H10O4             ETHYLIDENE DIACETATE
        2739            C6H11N              DIALLYLAMINE
        1786            C6H11N              HEXANENITRILE
        1880            C6H11NO             epsilon-CAPROLACTAM
        4887            C6H11NO             CYCLOHEXANONE OXIME
        137             C6H12               CYCLOHEXANE
        230             C6H12               2,3-DIMETHYL-1-BUTENE
        232             C6H12               2,3-DIMETHYL-2-BUTENE
        231             C6H12               3,3-DIMETHYL-1-BUTENE
        229             C6H12               2-ETHYL-1-BUTENE
        216             C6H12               1-HEXENE
        217             C6H12               cis-2-HEXENE
        218             C6H12               trans-2-HEXENE
        219             C6H12               cis-3-HEXENE
        220             C6H12               trans-3-HEXENE
        105             C6H12               METHYLCYCLOPENTANE
        221             C6H12               2-METHYL-1-PENTENE
        224             C6H12               2-METHYL-2-PENTENE
        222             C6H12               3-METHYL-1-PENTENE
        225             C6H12               3-METHYL-cis-2-PENTENE
        2226            C6H12               3-METHYL-trans-2-PENTENE
        223             C6H12               4-METHYL-1-PENTENE
        227             C6H12               4-METHYL-cis-2-PENTENE
        228             C6H12               4-METHYL-trans-2-PENTENE
        3886            C6H12Cl3O3P         BIS-2-CHLOROETHYL-2-CHLOROETHYL PHOSPHON
        1734            C6H12N2             TRIETHYLENEDIAMINE
        1447            C6H12O              BUTYL VINYL ETHER
        1151            C6H12O              CYCLOHEXANOL
        1066            C6H12O              3,3-DIMETHYL-2-BUTANONE
        1095            C6H12O              ETHYL ISOPROPYL KETONE
        1009            C6H12O              1-HEXANAL
        1062            C6H12O              2-HEXANONE
        1059            C6H12O              3-HEXANONE
        1054            C6H12O              METHYL ISOBUTYL KETONE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 14
     _______________________________________________________________________


        1055            C6H12O              3-METHYL-2-PENTANONE
        1315            C6H12O2             n-BUTYL ACETATE
        1320            C6H12O2             sec-BUTYL ACETATE
        2321            C6H12O2             tert-BUTYL ACETATE
        1474            C6H12O2             CYCLOHEXYL PEROXIDE
        2854            C6H12O2             DIACETONE ALCOHOL
        1333            C6H12O2             ETHYL n-BUTYRATE
        2279            C6H12O2             2-ETHYL BUTYRIC ACID
        2337            C6H12O2             ETHYL ISOBUTYRATE
        1262            C6H12O2             n-HEXANOIC ACID
        1316            C6H12O2             ISOBUTYL ACETATE
        2262            C6H12O2             NEOHEXANOIC ACID
        1306            C6H12O2             n-PENTYL FORMATE
        1324            C6H12O2             n-PROPYL PROPIONATE
        5884            C6H12O3             2-ETHOXYETHYL ACETATE
        5882            C6H12O3             HYDROXYCAPROIC ACID
        5878            C6H12O3             6-HYDROXYHEXANOIC ACID
        1050            C6H12O3             PARALDEHYDE
        1897            C6H12O3             PROPYLENE GLYCOL MONOMETHYL ETHER ACETAT
        4881            C6H12O6             DEXTROSE
        1249            C6H12O6             INOSITOL
        1811            C6H12S              CYCLOHEXYL MERCAPTAN
        1729            C6H13N              CYCLOHEXYLAMINE
        1794            C6H13N              HEXAMETHYLENEIMINE
        14              C6H14               2,2-DIMETHYLBUTANE
        15              C6H14               2,3-DIMETHYLBUTANE
        11              C6H14               n-HEXANE
        12              C6H14               2-METHYLPENTANE
        13              C6H14               3-METHYLPENTANE
        5873            C6H14N2O2           LYSINE
        1448            C6H14O              n-BUTYL ETHYL ETHER
        1428            C6H14O              tert-BUTYL ETHYL ETHER
        1403            C6H14O              DIISOPROPYL ETHER
        1446            C6H14O              DI-n-PROPYL ETHER
        1147            C6H14O              2-ETHYL-1-BUTANOL
        1114            C6H14O              1-HEXANOL
        1115            C6H14O              2-HEXANOL
        1117            C6H14O              2-METHYL-1-PENTANOL
        1130            C6H14O              4-METHYL-2-PENTANOL
        1429            C6H14O              METHYL n-PENTYL ETHER
        1427            C6H14O              METHYL tert-PENTYL ETHER
        1432            C6H14O2             ACETAL
        2862            C6H14O2             2-BUTOXYETHANOL
        2456            C6H14O2             1,2-DIETHOXYETHANE
        1243            C6H14O2             1,6-HEXANEDIOL
        1222            C6H14O2             HEXYLENE GLYCOL
        1848            C6H14O2S            DI-n-PROPYL SULFONE
        1456            C6H14O3             DIETHYLENE GLYCOL DIMETHYL ETHER
        1213            C6H14O3             DIPROPYLENE GLYCOL
        2864            C6H14O3             2-(2-ETHOXYETHOXY)ETHANOL

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 15
     _______________________________________________________________________


        1247            C6H14O3             TRIMETHYLOLPROPANE
        1203            C6H14O4             TRIETHYLENE GLYCOL
        1250            C6H14O6             SORBITOL
        1817            C6H14S              DI-n-PROPYL SULFIDE
        2816            C6H14S              ETHYL t-BUTYL SULFIDE
        1807            C6H14S              n-HEXYL MERCAPTAN
        1816            C6H14S              METHYL t-PENTYL SULFIDE
        1829            C6H14S2             DI-n-PROPYL DISULFIDE
        1867            C6H15Al             TRIETHYL ALUMINUM
        5852            C6H15Al2Cl3         ETHYL ALUMINUM SESQUICHLORIDE
        1743            C6H15N              DIISOPROPYLAMINE
        1707            C6H15N              DI-n-PROPYLAMINE
        2706            C6H15N              n-HEXYLAMINE
        1706            C6H15N              TRIETHYLAMINE
        1871            C6H15NO             6-AMINOHEXANOL
        6864            C6H15NO2            DIISOPROPANOLAMINE
        1725            C6H15NO3            TRIETHANOLAMINE
        1750            C6H15N3             N-AMINOETHYL PIPERAZINE
        4884            C6H15O4P            TRIETHYL PHOSPHATE
        1731            C6H16N2             HEXAMETHYLENEDIAMINE
        1885            C6H18N3OP           HEXAMETHYL PHOSPHORAMIDE
        1739            C6H18N4             TRIETHYLENE TETRAMINE
        1965            C6H18OSi2           HEXAMETHYLDISILOXANE
        1966            C6H18O3Si3          HEXAMETHYLCYCLOTRISILOXANE
        1964            C6H19NSi2           HEXAMETHYLDISILAZANE
        4859            C7H3ClF3NO2         4-CHLORO-3-NITROBENZOTRIFLUORIDE
        1858            C7H3Cl2F3           2,4-DICHLOROBENZOTRIFLUORIDE
        4860            C7H3Cl2NO           3,4-DICHLOROPHENYL ISOCYANATE
        1857            C7H4ClF3            p-CHLOROBENZOTRIFLUORIDE
        1596            C7H4Cl2O            m-CHLOROBENZOYL CHLORIDE
        4863            C7H4F3NO2           3-NITROBENZOTRIFLUORIDE
        1856            C7H5ClO             BENZOYL CHLORIDE
        1874            C7H5ClO2            o-CHLOROBENZOIC ACID
        1576            C7H5Cl3             BENZOTRICHLORIDE
        2634            C7H5F3              BENZOTRIFLUORIDE
        1790            C7H5N               BENZONITRILE
        2751            C7H5NO              PHENYL ISOCYANATE
        2747            C7H5N3O6            2,4,6-TRINITROTOLUENE
        3727            C7H5N5O8            TETRYL
        1599            C7H6Cl2             BENZYL DICHLORIDE
        1579            C7H6Cl2             2,4-DICHLOROTOLUENE
        2743            C7H6N2O4            2,4-DINITROTOLUENE
        2748            C7H6N2O4            2,5-DINITROTOLUENE
        2744            C7H6N2O4            2,6-DINITROTOLUENE
        2745            C7H6N2O4            3,4-DINITROTOLUENE
        2749            C7H6N2O4            3,5-DINITROTOLUENE
        1041            C7H6O               BENZALDEHYDE
        1281            C7H6O2              BENZOIC ACID
        1043            C7H6O2              p-HYDROXYBENZALDEHYDE
        1042            C7H6O2              SALICYLALDEHYDE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 16
     _______________________________________________________________________


        1284            C7H6O3              SALICYLIC ACID
        2661            C7H7Br              p-BROMOTOLUENE
        1562            C7H7Cl              BENZYL CHLORIDE
        1577            C7H7Cl              o-CHLOROTOLUENE
        1578            C7H7Cl              p-CHLOROTOLUENE
        1749            C7H7NO              FORMANILIDE
        1780            C7H7NO2             m-NITROTOLUENE
        1778            C7H7NO2             o-NITROTOLUENE
        1779            C7H7NO2             p-NITROTOLUENE
        1891            C7H7NO3             o-NITROANISOLE
        502             C7H8                TOLUENE
        4989            C7H8Cl2Si           PHENYLMETHYLDICHLOROSILANE
        1461            C7H8O               ANISOLE
        1180            C7H8O               BENZYL ALCOHOL
        1183            C7H8O               m-CRESOL
        1182            C7H8O               o-CRESOL
        1184            C7H8O               p-CRESOL
        4854            C7H8O2              GUAIACOL
        2859            C7H8O2              p-METHOXYPHENOL
        1812            C7H8S               BENZYL MERCAPTAN
        1733            C7H9N               BENZYLAMINE
        2796            C7H9N               2,6-DIMETHYLPYRIDINE
        1795            C7H9N               N-METHYLANILINE
        1737            C7H9N               m-TOLUIDINE
        1736            C7H9N               o-TOLUIDINE
        1738            C7H9N               p-TOLUIDINE
        823             C7H10               2-NORBORNENE
        1732            C7H10N2             TOLUENEDIAMINE
        2354            C7H10O2             ALLYL METHACRYLATE
        2723            C7H11NO             CYCLOHEXYL ISOCYANATE
        273             C7H12               CYCLOHEPTENE
        2414            C7H12               1-HEPTYNE
        1344            C7H12O2             n-BUTYL ACRYLATE
        2311            C7H12O2             CYCLOHEXYL FORMATE
        2384            C7H12O2             ISOBUTYL ACRYLATE
        1353            C7H12O2             n-PROPYL METHACRYLATE
        1394            C7H12O4             DIETHYL MALONATE
        2269            C7H12O4             PIMELIC ACID
        159             C7H14               CYCLOHEPTANE
        108             C7H14               1,1-DIMETHYLCYCLOPENTANE
        109             C7H14               cis-1,2-DIMETHYLCYCLOPENTANE
        110             C7H14               trans-1,2-DIMETHYLCYCLOPENTANE
        111             C7H14               cis-1,3-DIMETHYLCYCLOPENTANE
        112             C7H14               trans-1,3-DIMETHYLCYCLOPENTANE
        107             C7H14               ETHYLCYCLOPENTANE
        233             C7H14               2-ETHYL-1-PENTENE
        239             C7H14               3-ETHYL-1-PENTENE
        234             C7H14               1-HEPTENE
        235             C7H14               cis-2-HEPTENE
        236             C7H14               trans-2-HEPTENE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 17
     _______________________________________________________________________


        249             C7H14               cis-3-HEPTENE
        237             C7H14               trans-3-HEPTENE
        138             C7H14               METHYLCYCLOHEXANE
        238             C7H14               2-METHYL-1-HEXENE
        240             C7H14               3-METHYL-1-HEXENE
        226             C7H14               4-METHYL-1-HEXENE
        248             C7H14               2,3,3-TRIMETHYL-1-BUTENE
        1069            C7H14O              DIISOPROPYL KETONE
        1008            C7H14O              1-HEPTANAL
        1063            C7H14O              2-HEPTANONE
        1057            C7H14O              3-HEPTANONE
        1058            C7H14O              4-HEPTANONE
        1152            C7H14O              1-METHYLCYCLOHEXANOL
        1153            C7H14O              cis-2-METHYLCYCLOHEXANOL
        1154            C7H14O              trans-2-METHYLCYCLOHEXANOL
        1155            C7H14O              cis-3-METHYLCYCLOHEXANOL
        1156            C7H14O              trans-3-METHYLCYCLOHEXANOL
        1157            C7H14O              cis-4-METHYLCYCLOHEXANOL
        1158            C7H14O              trans-4-METHYLCYCLOHEXANOL
        1016            C7H14O              2-METHYLHEXANAL
        1017            C7H14O              3-METHYLHEXANAL
        1064            C7H14O              5-METHYL-2-HEXANONE
        1326            C7H14O2             n-BUTYL PROPIONATE
        1347            C7H14O2             ETHYL ISOVALERATE
        2261            C7H14O2             n-HEPTANOIC ACID
        2307            C7H14O2             n-HEXYL FORMATE
        1317            C7H14O2             ISOPENTYL ACETATE
        2263            C7H14O2             NEOHEPTANOIC ACID
        1357            C7H14O2             n-PENTYL ACETATE
        1327            C7H14O2             n-PROPYL n-BUTYRATE
        1336            C7H14O2             n-PROPYL ISOBUTYRATE
        6885            C7H14O3             ETHYL-3-ETHOXYPROPIONATE
        1667            C7H15Br             1-BROMOHEPTANE
        2731            C7H15N              N-METHYLCYCLOHEXYLAMINE
        21              C7H16               2,2-DIMETHYLPENTANE
        22              C7H16               2,3-DIMETHYLPENTANE
        23              C7H16               2,4-DIMETHYLPENTANE
        24              C7H16               3,3-DIMETHYLPENTANE
        20              C7H16               3-ETHYLPENTANE
        17              C7H16               n-HEPTANE
        18              C7H16               2-METHYLHEXANE
        19              C7H16               3-METHYLHEXANE
        25              C7H16               2,2,3-TRIMETHYLBUTANE
        1430            C7H16O              ETHYL tert-PENTYL ETHER
        1125            C7H16O              1-HEPTANOL
        1126            C7H16O              2-HEPTANOL
        1409            C7H16O              ISOPROPYL BUTYL ETHER
        1433            C7H16O              ISOPROPYL ISOBUTYL ETHER
        1129            C7H16O              5-METHYL-1-HEXANOL
        3856            C7H16O2             PROPYLENE GLYCOL 1-tert-BUTYL ETHER

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 18
     _______________________________________________________________________


        3858            C7H16O2             PROPYLENE GLYCOL 2-tert-BUTYL ETHER
        3859            C7H16O3             DIETHYLENE GLYCOL MONOPROPYL ETHER
        3855            C7H16O3             DIPROPYLENE GLYCOL MONOMETHYL ETHER
        1839            C7H16S              n-HEPTYL MERCAPTAN
        2707            C7H17N              n-HEPTYLAMINE
        2899            C8H4Cl2O2           ISOPHTHALOYL CHLORIDE
        1297            C8H4O3              PHTHALIC ANHYDRIDE
        615             C8H6                ETHYNYLBENZENE
        1044            C8H6O2              TEREPHTHALDEHYDE
        2871            C8H6O3              4-CARBOXYBENZALDEHYDE
        1288            C8H6O4              ISOPHTHALIC ACID
        1287            C8H6O4              PHTHALIC ACID
        1289            C8H6O4              TEREPHTHALIC ACID
        1822            C8H6S               BENZOTHIOPHENE
        2784            C8H7N               INDOLE
        3874            C8H7N               PHENYLACETONITRILE
        601             C8H8                STYRENE
        1090            C8H8O               ACETOPHENONE
        2885            C8H8O               4-HYDROXYSTYRENE
        1039            C8H8O               o-TOLUALDEHYDE
        1040            C8H8O               p-TOLUALDEHYDE
        2350            C8H8O2              BENZYL FORMATE
        2883            C8H8O2              2-HYDROXYACETOPHENONE
        2884            C8H8O2              4-HYDROXYACETOPHENONE
        1390            C8H8O2              METHYL BENZOATE
        1282            C8H8O2              o-TOLUIC ACID
        1283            C8H8O2              p-TOLUIC ACID
        1373            C8H8O3              METHYL SALICYLATE
        4850            C8H8O3              VANILLIN
        5870            C8H9NO              ACETANILIDE
        2857            C8H9NO2             ACETAMINOPHEN
        504             C8H10               ETHYLBENZENE
        506             C8H10               m-XYLENE
        505             C8H10               o-XYLENE
        507             C8H10               p-XYLENE
        6853            C8H10N4O2           CAFFEINE
        1187            C8H10O              p-ETHYLPHENOL
        2181            C8H10O              alpha-METHYLBENZYL ALCOHOL
        1462            C8H10O              PHENETOLE
        2115            C8H10O              2-PHENYLETHANOL
        2182            C8H10O              p-TOLUALCOHOL
        1170            C8H10O              2,3-XYLENOL
        1172            C8H10O              2,4-XYLENOL
        1174            C8H10O              2,5-XYLENOL
        1176            C8H10O              2,6-XYLENOL
        1177            C8H10O              3,4-XYLENOL
        1178            C8H10O              3,5-XYLENOL
        4487            C8H10O2             ETHYLBENZENE HYDROPEROXIDE
        1896            C8H10O4             ETHYLENE GLYCOL DIACRYLATE
        1796            C8H11N              N,N-DIMETHYLANILINE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 19
     _______________________________________________________________________


        3796            C8H11N              N-ETHYLANILINE
        2724            C8H11N              o-ETHYLANILINE
        2795            C8H11N              2,4,6-TRIMETHYLPYRIDINE
        2887            C8H11NO             p-PHENETIDINE
        333             C8H12               1,5-CYCLOOCTADIENE
        285             C8H12               VINYLCYCLOHEXENE
        1264            C8H12O4             1,4-CYCLOHEXANEDICARBOXYLIC ACID
        2386            C8H12O4             DIETHYL MALEATE
        274             C8H14               CYCLOOCTENE
        329             C8H14               2,5-DIMETHYL-1,5-HEXADIENE
        330             C8H14               2,5-DIMETHYL-2,4-HEXADIENE
        416             C8H14               1-OCTYNE
        1389            C8H14O2             n-BUTYL METHACRYLATE
        2364            C8H14O2             CYCLOHEXYL ACETATE
        1388            C8H14O2             ISOBUTYL METHACRYLATE
        1293            C8H14O3             BUTYRIC ANHYDRIDE
        2378            C8H14O4             DIETHYL SUCCINATE
        2270            C8H14O4             SUBERIC ACID
        160             C8H16               CYCLOOCTANE
        141             C8H16               1,1-DIMETHYLCYCLOHEXANE
        142             C8H16               cis-1,2-DIMETHYLCYCLOHEXANE
        143             C8H16               trans-1,2-DIMETHYLCYCLOHEXANE
        144             C8H16               cis-1,3-DIMETHYLCYCLOHEXANE
        145             C8H16               trans-1,3-DIMETHYLCYCLOHEXANE
        146             C8H16               cis-1,4-DIMETHYLCYCLOHEXANE
        147             C8H16               trans-1,4-DIMETHYLCYCLOHEXANE
        289             C8H16               2,3-DIMETHYL-1-HEXENE
        140             C8H16               ETHYLCYCLOHEXANE
        258             C8H16               2-ETHYL-1-HEXENE
        115             C8H16               ISOPROPYLCYCLOPENTANE
        116             C8H16               1-METHYL-1-ETHYLCYCLOPENTANE
        2252            C8H16               2-METHYL-1-HEPTENE
        250             C8H16               1-OCTENE
        276             C8H16               cis-2-OCTENE
        280             C8H16               cis-3-OCTENE
        278             C8H16               cis-4-OCTENE
        251             C8H16               trans-2-OCTENE
        277             C8H16               trans-3-OCTENE
        279             C8H16               trans-4-OCTENE
        114             C8H16               n-PROPYLCYCLOPENTANE
        256             C8H16               2,4,4-TRIMETHYL-1-PENTENE
        257             C8H16               2,4,4-TRIMETHYL-2-PENTENE
        1013            C8H16O              2-ETHYLHEXANAL
        1010            C8H16O              1-OCTANAL
        1083            C8H16O              2-OCTANONE
        1385            C8H16O2             n-BUTYL n-BUTYRATE
        2260            C8H16O2             2-ETHYL HEXANOIC ACID
        2308            C8H16O2             n-HEPTYL FORMATE
        1363            C8H16O2             n-HEXYL ACETATE
        1360            C8H16O2             ISOBUTYL ISOBUTYRATE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 20
     _______________________________________________________________________


        1265            C8H16O2             n-OCTANOIC ACID
        5885            C8H16O4             DIETHYLENE GLYCOL ETHYL ETHER ACETATE
        32              C8H18               2,2-DIMETHYLHEXANE
        33              C8H18               2,3-DIMETHYLHEXANE
        34              C8H18               2,4-DIMETHYLHEXANE
        35              C8H18               2,5-DIMETHYLHEXANE
        36              C8H18               3,3-DIMETHYLHEXANE
        37              C8H18               3,4-DIMETHYLHEXANE
        31              C8H18               3-ETHYLHEXANE
        38              C8H18               2-METHYL-3-ETHYLPENTANE
        39              C8H18               3-METHYL-3-ETHYLPENTANE
        28              C8H18               2-METHYLHEPTANE
        29              C8H18               3-METHYLHEPTANE
        30              C8H18               4-METHYLHEPTANE
        27              C8H18               n-OCTANE
        44              C8H18               2,2,3,3-TETRAMETHYLBUTANE
        40              C8H18               2,2,3-TRIMETHYLPENTANE
        41              C8H18               2,2,4-TRIMETHYLPENTANE
        42              C8H18               2,3,3-TRIMETHYLPENTANE
        43              C8H18               2,3,4-TRIMETHYLPENTANE
        1404            C8H18O              DI-n-BUTYL ETHER
        1406            C8H18O              DI-sec-BUTYL ETHER
        1423            C8H18O              DI-tert-BUTYL ETHER
        2405            C8H18O              DIISOBUTYL ETHER
        1121            C8H18O              2-ETHYL-1-HEXANOL
        2417            C8H18O              ETHYL n-HEXYL ETHER
        1132            C8H18O              1-OCTANOL
        1133            C8H18O              2-OCTANOL
        1482            C8H18O2             DI-t-BUTYL PEROXIDE
        1236            C8H18O2             2,2,4-TRIMETHYL-1,3-PENTANEDIOL
        1849            C8H18O2S            DI-n-BUTYL SULFONE
        1458            C8H18O3             DIETHYLENE GLYCOL DIETHYL ETHER
        4857            C8H18O3             DIETHYLENE GLYCOL MONOBUTYL ETHER
        1454            C8H18O4             TRIETHYLENE GLYCOL DIMETHYL ETHER
        3876            C8H18O4S            DI-n-BUTYL SULFATE
        1204            C8H18O5             TETRAETHYLENE GLYCOL
        1809            C8H18S              n-OCTYL MERCAPTAN
        1838            C8H18S              tert-OCTYL MERCAPTAN
        1744            C8H19N              DI-n-BUTYLAMINE
        1718            C8H19N              DIISOBUTYLAMINE
        2708            C8H19N              n-OCTYLAMINE
        3971            C8H20Pb             TETRAETHYL LEAD
        2994            C8H20Si             TETRAETHYL SILANE
        2718            C8H23N5             TETRAETHYLENEPENTAMINE
        1988            C8H24O4Si4          OCTAMETHYLCYCLOTETRASILOXANE
        1299            C9H4O5              TRIMELLITIC ANHYDRIDE
        1793            C9H6N2O2            2,4-TOLUENE DIISOCYANATE
        2785            C9H7N               ISOQUINOLINE
        1748            C9H7N               QUINOLINE
        5871            C9H7NO              8-HYDROXYQUINOLINE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 21
     _______________________________________________________________________


        803             C9H8                INDENE
        1485            C9H8O               2-METHYLBENZOFURAN
        2271            C9H8O2              CINNAMIC ACID
        2886            C9H8O4              ACETYLSALICYLIC ACID
        820             C9H10               INDANE
        613             C9H10               alpha-METHYLSTYRENE
        603             C9H10               m-METHYLSTYRENE
        602             C9H10               o-METHYLSTYRENE
        612             C9H10               p-METHYLSTYRENE
        618             C9H10               cis-1-PROPENYLBENZENE
        619             C9H10               trans-1-PROPENYLBENZENE
        1359            C9H10O2             BENZYL ACETATE
        1391            C9H10O2             ETHYL BENZOATE
        4849            C9H10O3             ACETOVANILLONE
        6872            C9H10O3             ETHYL VANILLIN
        4872            C9H11NO             p-DIMETHYLAMINOBENZALDEHYDE
        3726            C9H11NO2            L-PHENYLALANINE
        510             C9H12               CUMENE
        512             C9H12               m-ETHYLTOLUENE
        511             C9H12               o-ETHYLTOLUENE
        513             C9H12               p-ETHYLTOLUENE
        516             C9H12               MESITYLENE
        509             C9H12               n-PROPYLBENZENE
        514             C9H12               1,2,3-TRIMETHYLBENZENE
        515             C9H12               1,2,4-TRIMETHYLBENZENE
        811             C9H12               VINYLNORBORNENE
        1460            C9H12O              BENZYL ETHYL ETHER
        2118            C9H12O              1-PHENYL-1-PROPANOL
        2119            C9H12O              1-PHENYL-2-PROPANOL
        1168            C9H12O              2-PHENYL-2-PROPANOL
        1472            C9H12O2             CUMENE HYDROPEROXIDE
        1077            C9H14O              ISOPHORONE
        2370            C9H14O6             GLYCERYL TRIACETATE
        2257            C9H16O4             AZELAIC ACID
        122             C9H18               n-BUTYLCYCLOPENTANE
        150             C9H18               ISOPROPYLCYCLOHEXANE
        259             C9H18               1-NONENE
        149             C9H18               n-PROPYLCYCLOHEXANE
        1068            C9H18O              DIISOBUTYL KETONE
        1011            C9H18O              1-NONANAL
        1074            C9H18O              2-NONANONE
        1073            C9H18O              5-NONANONE
        1346            C9H18O2             n-BUTYL VALERATE
        1367            C9H18O2             n-HEPTYL ACETATE
        1259            C9H18O2             n-NONANOIC ACID
        1308            C9H18O2             n-OCTYL FORMATE
        2877            C9H18O3             TRIACETONE ALCOHOL
        1898            C9H18O4             DIPROPYLENE GLYCOL MONOMETHYL ETHER ACET
        50              C9H20               3,3-DIETHYLPENTANE
        190             C9H20               2,2-DIMETHYL-3-ETHYLPENTANE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 22
     _______________________________________________________________________


        192             C9H20               2,4-DIMETHYL-3-ETHYLPENTANE
        96              C9H20               2,2-DIMETHYLHEPTANE
        176             C9H20               2,6-DIMETHYLHEPTANE
        94              C9H20               3-ETHYLHEPTANE
        91              C9H20               2-METHYLOCTANE
        92              C9H20               3-METHYLOCTANE
        93              C9H20               4-METHYLOCTANE
        46              C9H20               n-NONANE
        51              C9H20               2,2,3,3-TETRAMETHYLPENTANE
        52              C9H20               2,2,3,4-TETRAMETHYLPENTANE
        53              C9H20               2,2,4,4-TETRAMETHYLPENTANE
        54              C9H20               2,3,3,4-TETRAMETHYLPENTANE
        47              C9H20               2,2,5-TRIMETHYLHEXANE
        49              C9H20               2,4,4-TRIMETHYLHEXANE
        2117            C9H20O              2,6-DIMETHYL-4-HEPTANOL
        1134            C9H20O              1-NONANOL
        1135            C9H20O              2-NONANOL
        1216            C9H20O4             TRIPROPYLENE GLYCOL
        1808            C9H20S              n-NONYL MERCAPTAN
        2709            C9H21N              n-NONYLAMINE
        2719            C9H21N              TRIPROPYLAMINE
        2282            C10H6O8             PYROMELLITIC ACID
        1697            C10H7Br             1-BROMONAPHTHALENE
        1589            C10H7Cl             1-CHLORONAPHTHALENE
        701             C10H8               NAPHTHALENE
        1759            C10H9N              QUINALDINE
        614             C10H10              m-DIVINYLBENZENE
        723             C10H10              1-METHYLINDENE
        724             C10H10              2-METHYLINDENE
        1377            C10H10O4            DIMETHYL ISOPHTHALATE
        2377            C10H10O4            DIMETHYL PHTHALATE
        1381            C10H10O4            DIMETHYL TEREPHTHALATE
        5868            C10H11NO2           ACETOACETANILIDE
        316             C10H12              DICYCLOPENTADIENE
        583             C10H12              cis-2-PHENYLBUTENE-2
        584             C10H12              trans-2-PHENYLBUTENE-2
        706             C10H12              1,2,3,4-TETRAHYDRONAPHTHALENE
        1420            C10H12O             ANETHOLE
        2392            C10H12O2            n-PROPYL BENZOATE
        2381            C10H12O4            DIALLYL MALEATE
        518             C10H14              n-BUTYLBENZENE
        520             C10H14              sec-BUTYLBENZENE
        521             C10H14              tert-BUTYLBENZENE
        523             C10H14              m-CYMENE
        522             C10H14              o-CYMENE
        524             C10H14              p-CYMENE
        526             C10H14              m-DIETHYLBENZENE
        525             C10H14              o-DIETHYLBENZENE
        527             C10H14              p-DIETHYLBENZENE
        576             C10H14              2-ETHYL-m-XYLENE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 23
     _______________________________________________________________________


        577             C10H14              2-ETHYL-p-XYLENE
        580             C10H14              3-ETHYL-o-XYLENE
        578             C10H14              4-ETHYL-m-XYLENE
        579             C10H14              4-ETHYL-o-XYLENE
        575             C10H14              5-ETHYL-m-XYLENE
        519             C10H14              ISOBUTYLBENZENE
        585             C10H14              1-METHYL-2-n-PROPYLBENZENE
        586             C10H14              1-METHYL-3-n-PROPYLBENZENE
        587             C10H14              1-METHYL-4-n-PROPYLBENZENE
        530             C10H14              1,2,3,4-TETRAMETHYLBENZENE
        531             C10H14              1,2,3,5-TETRAMETHYLBENZENE
        532             C10H14              1,2,4,5-TETRAMETHYLBENZENE
        1197            C10H14O             p-tert-BUTYLPHENOL
        1235            C10H14O2            p-tert-BUTYLCATECHOL
        2874            C10H14O5            2-ACETOACETOXY ETHYL METHACRYLATE
        1753            C10H15N             N,N-DIETHYLANILINE
        2791            C10H15N             2,6-DIETHYLANILINE
        810             C10H16              ADAMANTANE
        839             C10H16              CAMPHENE
        290             C10H16              d-LIMONENE
        317             C10H16              alpha-PHELLANDRENE
        318             C10H16              beta-PHELLANDRENE
        840             C10H16              alpha-PINENE
        841             C10H16              beta-PINENE
        821             C10H16              alpha-TERPINENE
        822             C10H16              gamma-TERPINENE
        291             C10H16              TERPINOLENE
        2850            C10H16O             CAMPHOR
        2388            C10H16O4            DIPROPYL MALEATE
        153             C10H18              cis-DECAHYDRONAPHTHALENE
        154             C10H18              trans-DECAHYDRONAPHTHALENE
        2275            C10H18O4            SEBACIC ACID
        3887            C10H19O6PS2         MALATHION
        152             C10H20              n-BUTYLCYCLOHEXANE
        260             C10H20              1-DECENE
        1020            C10H20O             1-DECANAL
        1159            C10H20O             L-MENTHOL
        1254            C10H20O2            n-DECANOIC ACID
        1358            C10H20O2            2-ETHYLHEXYL ACETATE
        1309            C10H20O2            n-NONYL FORMATE
        1361            C10H20O2            ISOPENTYL ISOVALERATE
        1368            C10H20O2            n-OCTYL ACETATE
        3870            C10H20O4            DIETHYLENE GLYCOL MONOBUTYL ETHER ACETAT
        56              C10H22              n-DECANE
        72              C10H22              2,2-DIMETHYLOCTANE
        2095            C10H22              2,3-DIMETHYLOCTANE
        2096            C10H22              2,4-DIMETHYLOCTANE
        2097            C10H22              2,5-DIMETHYLOCTANE
        2098            C10H22              2,6-DIMETHYLOCTANE
        2099            C10H22              2,7-DIMETHYLOCTANE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 24
     _______________________________________________________________________


        86              C10H22              2-METHYLNONANE
        85              C10H22              3-METHYLNONANE
        87              C10H22              4-METHYLNONANE
        88              C10H22              5-METHYLNONANE
        1136            C10H22O             1-DECANOL
        1425            C10H22O             DI-n-PENTYL ETHER
        1139            C10H22O             8-METHYL-1-NONANOL
        3850            C10H22O2            ETHYLENE GLYCOL 2-ETHYLHEXYL ETHER
        3852            C10H22O3            DIPROPYLENE GLYCOL t-BUTYL ETHER
        3857            C10H22O4            TRIPROPYLENE GLYCOL MONOMETHYL ETHER
        1457            C10H22O5            TETRAETHYLENE GLYCOL DIMETHYL ETHER
        1826            C10H22S             n-DECYL MERCAPTAN
        2710            C10H23N             n-DECYLAMINE
        3722            C10H23N             DIAMYLAMINE
        4994            C10H30O3Si4         DECAMETHYLTETRASILOXANE
        3991            C10H30O5Si5         DECAMETHYLCYCLOPENTASILOXANE
        702             C11H10              1-METHYLNAPHTHALENE
        703             C11H10              2-METHYLNAPHTHALENE
        620             C11H12              p-ISOPROPENYLSTYRENE
        1365            C11H14O2            n-BUTYL BENZOATE
        567             C11H16              n-PENTYLBENZENE
        2196            C11H16O             p-tert-AMYLPHENOL
        1386            C11H20O2            2-ETHYLHEXYL ACRYLATE
        261             C11H22              1-UNDECENE
        1021            C11H22O             1-UNDECANAL
        1266            C11H22O2            n-UNDECANOIC ACID
        1310            C11H22O2            n-DECYL FORMATE
        1395            C11H22O2            METHYL DECANOATE
        1369            C11H22O2            n-NONYL ACETATE
        63              C11H24              n-UNDECANE
        1137            C11H24O             1-UNDECANOL
        1825            C11H24S             UNDECYL MERCAPTAN
        3724            C11H25N             UNDECYLAMINE
        809             C12H8               ACENAPHTHALENE
        1480            C12H8O              DIBENZOFURAN
        2823            C12H8S              DIBENZOTHIOPHENE
        2789            C12H9N              DIBENZOPYRROLE
        3747            C12H9N3O4           4,4'-DINITRODIPHENYLAMINE
        808             C12H10              ACENAPHTHENE
        558             C12H10              BIPHENYL
        2738            C12H10N2O2          o-NITRODIPHENYLAMINE
        1465            C12H10O             DIPHENYL ETHER
        2787            C12H11N             p-AMINODIPHENYL
        1756            C12H11N             DIPHENYLAMINE
        2786            C12H11N3            p-AMINOAZOBENZENE
        1735            C12H11N3            1,3-DIPHENYLTRIAZENE
        709             C12H12              2,6-DIMETHYLNAPHTHALENE
        715             C12H12              2,7-DIMETHYLNAPHTHALENE
        704             C12H12              1-ETHYLNAPHTHALENE
        719             C12H12              2-ETHYLNAPHTHALENE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 25
     _______________________________________________________________________


        1747            C12H12N2            p-AMINODIPHENYLAMINE
        3750            C12H12N2            BENZIDINE
        2783            C12H12N2            HYDRAZOBENZENE
        725             C12H14              1,2,3-TRIMETHYLINDENE
        2375            C12H14O4            DIETHYL PHTHALATE
        6886            C12H14O6            BIS-(2-HYDROXYETHYL) TEREPHTHALATE
        621             C12H16              p-tert-BUTYLSTYRENE
        557             C12H16              CYCLOHEXYLBENZENE
        616             C12H16              4-ISOBUTYLSTYRENE
        533             C12H18              p-tert-BUTYL ETHYLBENZENE
        543             C12H18              m-DIISOPROPYLBENZENE
        544             C12H18              p-DIISOPROPYLBENZENE
        568             C12H18              n-HEXYLBENZENE
        1486            C12H18O2            p-DIISOPROPYLBENZENE HYDROPEROXIDE
        1097            C12H20O             2-CYCLOHEXYL CYCLOHEXANONE
        2382            C12H20O4            DIBUTYL MALEATE
        155             C12H22              BICYCLOHEXYL
        3881            C12H22O11           SUCROSE
        2730            C12H23N             DICYCLOHEXYLAMINE
        262             C12H24              1-DODECENE
        1025            C12H24O             1-DODECANAL
        1370            C12H24O2            n-DECYL ACETATE
        1269            C12H24O2            n-DODECANOIC ACID
        64              C12H26              n-DODECANE
        1412            C12H26O             DI-n-HEXYL ETHER
        1140            C12H26O             1-DODECANOL
        1459            C12H26O3            DIETHYLENE GLYCOL DI-n-BUTYL ETHER
        1837            C12H26S             n-DODECYL MERCAPTAN
        2838            C12H26S             tert-DODECYL MERCAPTAN
        1883            C12H27BO3           TRI-n-BUTYL BORATE
        2712            C12H27N             n-DODECYLAMINE
        2716            C12H27N             TRI-n-BUTYLAMINE
        3992            C12H36O6Si6         DODECAMETHYLCYCLOHEXASILOXANE
        3740            C13H9N              ACRIDINE
        738             C13H10              FLUORENE
        1085            C13H10O             BENZOPHENONE
        563             C13H12              DIPHENYLMETHANE
        718             C13H14              1-n-PROPYLNAPHTHALENE
        2283            C13H18O2            IBUPROFEN
        549             C13H20              n-HEPTYLBENZENE
        263             C13H26              1-TRIDECENE
        1026            C13H26O             1-TRIDECANAL
        1345            C13H26O2            n-BUTYL NONANOATE
        2385            C13H26O2            METHYL DODECANOATE
        1270            C13H26O2            n-TRIDECANOIC ACID
        65              C13H28              n-TRIDECANE
        1141            C13H28O             1-TRIDECANOL
        1075            C14H8O2             ANTHRAQUINONE
        804             C14H10              ANTHRACENE
        424             C14H10              DIPHENYLACETYLENE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 26
     _______________________________________________________________________


        805             C14H10              PHENANTHRENE
        735             C14H12              cis-STILBENE
        736             C14H12              trans-STILBENE
        1364            C14H12O2            BENZYL BENZOATE
        562             C14H14              1,1-DIPHENYLETHANE
        564             C14H14              1,2-DIPHENYLETHANE
        1463            C14H14O             DIBENZYL ETHER
        713             C14H16              1-n-BUTYLNAPHTHALENE
        3710            C14H16              2,6-DIETHYLNAPHTHALENE
        1375            C14H18O4            DIPROPYL PHTHALATE
        812             C14H20              DIAMANTANE
        569             C14H22              n-OCTYLBENZENE
        2195            C14H22O             p-tert-OCTYLPHENOL
        264             C14H28              1-TETRADECENE
        1271            C14H28O2            n-TETRADECANOIC ACID
        66              C14H30              n-TETRADECANE
        1142            C14H30O             1-TETRADECANOL
        1720            C14H31N             n-TETRADECYLAMINE
        4993            C14H42O5Si6         TETRADECAMETHYLHEXASILOXANE
        2736            C15H10N2O2          DIPHENYLMETHANE-4,4'-DIISOCYANATE
        2197            C15H16O             p-CUMYLPHENOL
        1198            C15H16O2            BISPHENOL A
        3714            C15H18              1-n-PENTYLNAPHTHALENE
        570             C15H24              n-NONYLBENZENE
        2113            C15H24O             2,6-DI-tert-BUTYL-p-CRESOL
        1199            C15H24O             NONYLPHENOL
        265             C15H30              1-PENTADECENE
        2259            C15H30O2            PENTADECANOIC ACID
        67              C15H32              n-PENTADECANE
        1143            C15H32O             1-PENTADECANOL
        3723            C15H33N             TRIAMYLAMINE
        717             C16H10              FLUORANTHENE
        807             C16H10              PYRENE
        710             C16H12              1-PHENYLNAPHTHALENE
        714             C16H20              1-n-HEXYLNAPHTHALENE
        2376            C16H22O4            DIBUTYL PHTHALATE
        1376            C16H22O4            DIISOBUTYL PHTHALATE
        716             C16H24              1-n-HEXYL-1,2,3,4-TETRAHYDRONAPHTHALENE
        554             C16H26              n-DECYLBENZENE
        158             C16H32              n-DECYLCYCLOHEXANE
        266             C16H32              1-HEXADECENE
        1272            C16H32O2            n-HEXADECANOIC ACID
        68              C16H34              n-HEXADECANE
        1424            C16H34O             DI-n-OCTYL ETHER
        1144            C16H34O             1-HEXADECANOL
        571             C17H28              n-UNDECYLBENZENE
        281             C17H34              1-HEPTADECENE
        2265            C17H34O2            n-HEPTADECANOIC ACID
        1396            C17H34O2            ISOPROPYL MYRISTATE
        69              C17H36              n-HEPTADECANE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 27
     _______________________________________________________________________


        1145            C17H36O             1-HEPTADECANOL
        806             C18H12              CHRYSENE
        3748            C18H13N3O4          4,4'-DINITROTRIPHENYLAMINE
        560             C18H14              m-TERPHENYL
        561             C18H14              o-TERPHENYL
        559             C18H14              p-TERPHENYL
        3884            C18H15OP            TRIPHENYLPHOSPHINE OXIDE
        5851            C18H15O4P           TRIPHENYL PHOSPHATE
        1884            C18H15P             TRIPHENYLPHOSPHINE
        2737            C18H16N2            N,N'-DIPHENYL-p-PHENYLENEDIAMINE
        566             C18H20              2,4-DIPHENYL-4-METHYLPENTENE-1
        581             C18H22              2,3-DIMETHYL-2,3-DIPHENYLBUTANE
        1475            C18H22O2            DICUMYL PEROXIDE
        574             C18H30              n-DODECYLBENZENE
        2255            C18H30O2            LINOLENIC ACID
        1280            C18H32O2            LINOLEIC ACID
        1279            C18H34O2            OLEIC ACID
        1384            C18H34O4            DIBUTYL SEBACATE
        2379            C18H34O4            DIHEXYL ADIPATE
        267             C18H36              1-OCTADECENE
        1276            C18H36O2            STEARIC ACID
        70              C18H38              n-OCTADECANE
        1418            C18H38O             DINONYL ETHER
        1146            C18H38O             1-OCTADECANOL
        565             C19H16              TRIPHENYLMETHANE
        711             C19H26              1-n-NONYLNAPHTHALENE
        572             C19H32              n-TRIDECYLBENZENE
        1362            C19H36O2            METHYL OLEATE
        283             C19H38              1-NONADECENE
        2266            C19H38O2            NONADECANOIC ACID
        71              C19H40              n-NONADECANE
        1149            C19H40O             1-NONADECANOL
        731             C20H16              TRIPHENYLETHYLENE
        588             C20H18              1,1,2-TRIPHENYLETHANE
        712             C20H28              1-n-DECYLNAPHTHALENE
        2256            C20H30O2            ABIETIC ACID
        1730            C20H31N             DEHYDROABIETYLAMINE
        573             C20H34              n-TETRADECYLBENZENE
        2353            C20H38O2            CETYL METHACRYLATE
        284             C20H40              1-EICOSENE
        2267            C20H40O2            n-EICOSANIC ACID
        73              C20H42              n-EICOSANE
        1148            C20H42O             1-EICOSANOL
        5850            C21H21O4P           TRI-o-CRESYL PHOSPHATE
        2575            C21H36              n-PENTADECYLBENZENE
        74              C21H44              n-HENEICOSANE
        1372            C22H34O4            DIHEPTYL PHTHALATE
        2576            C22H38              n-HEXADECYLBENZENE
        3379            C22H42O4            DI(2-ETHYLHEXYL)ADIPATE
        1383            C22H44O2            n-BUTYL STEARATE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 28
     _______________________________________________________________________


        75              C22H46              n-DOCOSANE
        2577            C23H40              n-HEPTADECYLBENZENE
        76              C23H48              n-TRICOSANE
        1355            C24H38O4            DIISOOCTYL PHTHALATE
        1354            C24H38O4            DIOCTYL PHTHALATE
        1382            C24H38O4            DIOCTYL TEREPHTHALATE
        2578            C24H42              n-OCTADECYLBENZENE
        2198            C24H42O             DINONYLPHENOL
        77              C24H50              n-TETRACOSANE
        589             C25H20              TETRAPHENYLMETHANE
        78              C25H52              n-PENTACOSANE
        732             C26H20              TETRAPHENYLETHYLENE
        590             C26H22              1,1,2,2-TETRAPHENYLETHANE
        1374            C26H42O4            DI-n-NONYL PHTHALATE
        79              C26H54              n-HEXACOSANE
        2180            C27H46O             beta-CHOLESTEROL
        80              C27H56              n-HEPTACOSANE
        1371            C28H46O4            DIISODECYL PHTHALATE
        81              C28H58              n-OCTACOSANE
        82              C29H60              n-NONACOSANE
        55              C30H62              SQUALANE
        2081            C30H62              n-TRIACONTANE
        2082            C32H66              n-DOTRIACONTANE
        2086            C36H74              n-HEXATRIACONTANE
        4990            Ca                  CALCIUM
        1946            CaCl2               CALCIUM CHLORIDE
        2971            CaF2                CALCIUM FLUORIDE
        1914            CaH2O2              CALCIUM HYDROXIDE
        1995            CaO                 CALCIUM OXIDE
        1941            CaO4S               CALCIUM SULFATE
        2979            ClCu                CUPROUS CHLORIDE
        1987            ClFO3               PERCHLORYL FLUORIDE
        1904            ClH                 HYDROGEN CHLORIDE
        2906            ClHO3S              CHLOROSULFONIC ACID
        2983            ClHO4               PERCHLORIC ACID
        2928            ClH4N               AMMONIUM CHLORIDE
        2944            ClH4NO4             AMMONIUM PERCHLORATE
        1947            ClK                 POTASSIUM CHLORIDE
        1986            ClNO                NITROSYL CHLORIDE
        1939            ClNa                SODIUM CHLORIDE
        1953            ClNaO3              SODIUM CHLORATE
        2977            ClO2                CHLORINE DIOXIDE
        1952            ClO3K               POTASSIUM CHLORATE
        918             Cl2                 CHLORINE
        2980            Cl2Cu               CUPRIC CHLORIDE
        1935            Cl2H2Si             DICHLOROSILANE
        1951            Cl2OS               THIONYL CHLORIDE
        1950            Cl2O2S              SULFURYL CHLORIDE
        3950            Cl2S                SULFUR DICHLORIDE
        1949            Cl3Ga               GALLIUM TRICHLORIDE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 29
     _______________________________________________________________________


        1936            Cl3HSi              TRICHLOROSILANE
        2921            Cl3N                NITROGEN TRICHLORIDE
        1929            Cl3OP               PHOSPHORUS OXYCHLORIDE
        1932            Cl3OV               VANADIUM OXYTRICHLORIDE
        1925            Cl3P                PHOSPHORUS TRICHLORIDE
        1927            Cl3PS               PHOSPHORUS THIOCHLORIDE
        1934            Cl3Sb               ANTIMONY TRICHLORIDE
        1985            Cl3Ti               TITANIUM TRICHLORIDE
        1937            Cl4Si               TETRACHLOROSILANE
        2965            Cl4Ti               TITANIUM TETRACHLORIDE
        1931            Cl4V                VANADIUM TETRACHLORIDE
        1926            Cl5P                PHOSPHORUS PENTACHLORIDE
        2905            CrO3                CHROMIUM TRIOXIDE
        2956            Cr2Na2O7            SODIUM DICHROMATE
        2978            CuO4S               CUPRIC SULFATE
        925             D2                  DEUTERIUM
        1997            D2O                 DEUTERIUM OXIDE
        1905            FH                  HYDROGEN FLUORIDE
        2984            FNa                 SODIUM FLUORIDE
        917             F2                  FLUORINE
        1972            F3N                 NITROGEN TRIFLUORIDE
        1989            F4N2                TETRAFLUOROHYDRAZINE
        1967            F4Si                TETRAFLUOROSILANE
        1940            F6S                 SULFUR HEXAFLUORIDE
        2923            Fe                  IRON
        3949            FeCl2               FERROUS CHLORIDE
        3952            FeCl3               FERRIC CHLORIDE
        2973            FeO                 FERROUS OXIDE
        2950            FeO4S               FERROUS SULFATE
        2974            Fe2O3               FERRIC OXIDE
        1993            Ge                  GERMANIUM
        2966            GeH4                GERMANIUM TETRAHYDRIDE
        1907            HI                  HYDROGEN IODIDE
        1913            HKO                 POTASSIUM HYDROXIDE
        1903            HNO3                NITRIC ACID
        1912            HNaO                SODIUM HYDROXIDE
        2955            HNaO4S              SODIUM BISULFATE
        902             H2                  HYDROGEN
        3902            H2                  HYDROGEN (para)
        2941            H2NNa               SODIUM AMIDE
        1921            H2O                 WATER
        1996            H2O2                HYDROGEN PEROXIDE
        1901            H2O4S               SULFURIC ACID
        1922            H2S                 HYDROGEN SULFIDE
        3951            H2Se                HYDROGEN SELENIDE
        1911            H3N                 AMMONIA
        4886            H3NO                HYDROXYLAMINE
        5855            H3NO3S              SULFAMIC ACID
        1909            H3O2P               HYPOPHOSPHOROUS ACID
        1908            H3O3P               PHOSPHOROUS ACID

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 30
     _______________________________________________________________________


        1902            H3O4P               PHOSPHORIC ACID
        1981            H3P                 PHOSPHINE
        1717            H4N2                HYDRAZINE
        1990            H4N2O3              AMMONIUM NITRATE
        1982            H4Si                SILANE
        1916            H5NO                AMMONIUM HYDROXIDE
        2947            H5NO3S              AMMONIUM BISULFITE
        2949            H5NO4S              AMMONIUM BISULFATE
        2943            H6NO4P              AMMONIUM PHOSPHATE
        1980            H6Si2               DISILANE
        2946            H8N2O3S             AMMONIUM SULFITE
        2967            H8N2O4S             AMMONIUM SULFATE
        923             He                  HELIUM-3
        913             He                  HELIUM-4
        2930            Hg                  MERCURY
        1998            I2                  IODINE
        2945            K                   POTASSIUM
        3940            KI                  POTASSIUM IODIDE
        920             Kr                  KRYPTON
        2924            Li                  LITHIUM
        3953            MgN2O6              MAGNESIUM NITRATE
        2951            MgO                 MAGNESIUM OXIDE
        2952            MgO4S               MAGNESIUM SULFATE
        2962            NNaO2               SODIUM NITRITE
        2937            NNaO3               SODIUM NITRATE
        912             NO                  NITRIC OXIDE
        900             NO2                 NITROGEN DIOXIDE
        905             N2                  NITROGEN
        899             N2O                 NITROUS OXIDE
        904             N2O3                NITROGEN TRIOXIDE
        906             N2O4                NITROGEN TETROXIDE
        1944            N2O5                NITROGEN PENTOXIDE
        2954            Na                  SODIUM
        3939            NaI                 SODIUM IODIDE
        2964            Na2O2               SODIUM PEROXIDE
        2959            Na2O3S2             SODIUM THIOSULFATE
        1945            Na2O3Si             SODIUM SILICATE
        1943            Na2O4S              SODIUM SULFATE
        2961            Na2O4S2             SODIUM HYDROSULFITE
        2958            Na2S                SODIUM SULFIDE
        1959            Na3O4P              TRISODIUM PHOSPHATE
        1960            Na4O7P2             TETRASODIUM PYROPHOSPHATE
        1956            Na6O18P6            SODIUM HEXAMETAPHOSPHATE
        919             Ne                  NEON
        2975            OZn                 ZINC OXIDE
        901             O2                  OXYGEN
        910             O2S                 SULFUR DIOXIDE
        1962            O2Si                SILICON DIOXIDE
        1963            O2Ti                TITANIUM DIOXIDE
        924             O3                  OZONE

www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete
                                 ProSim Batch                    Appendix - 31
     _______________________________________________________________________


        911             O3S                 SULFUR TRIOXIDE
        2981            O4SZn               ZINC SULFATE
        1930            O10P4               PHOSPHORUS PENTOXIDE
        1924            P                   PHOSPHORUS
        1928            P4S10               PHOSPHORUS PENTASULFIDE
        1923            S                   SULFUR
        2939            Si                  SILICON
        1994            V                   VANADIUM
        959             Xe                  XENON
        2940            Zn                  ZINC




www.cadfamily.com EMail:cadserv21@hotmail.com
The document is for study only,if tort to your rights,please inform us,we will delete

				
DOCUMENT INFO
Shared By:
Stats:
views:543
posted:10/5/2010
language:Slovenian
pages:198
About