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					         Statistical Mechanics and Multi-
            Scale Simulation Methods

                                              ChBE 591-009

                                         Prof. C. Heath Turner

                                                           Lecture 08

• Some materials adapted from Prof. Keith E. Gubbins: http://gubbins.ncsu.edu
• Some materials adapted from Prof. David Kofke: http://www.cbe.buffalo.edu/kofke.htm
                Molecular Simulations
 Introduction
• Quantum Mechanical Methods / Semiempirical methods
    – explicitly treat the electrons
• Molecular Mechanics and Simulation
    • Only deal with nuclear motions.
    • Impossible to predict individual molecular properties.
    System properties, such as thermodynamic averages
    can be efficiently calculated.
    • Simple, analytical functions are used to describe
    intermolecular and intramolecular interactions (bond
    stretching, bending, dihedral rotations, etc.)
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html

				
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posted:4/20/2013
language:English
pages:14