Research Information System for Materials - Database, Simulation by the36chambers

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									Research Information System for Materials - Database, Simulation and Knowledge

Toshihiro Ashino

Toyo University (ashino@acm.org)

Outline of Presentation

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Role of Material Information System

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Material Data Integration
Computer Simulation Material knowledge on Semantic Web Conclusion

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Role of Material Research Information System
Archive, Retrieve
Fact DB, Bibliography, Patent, etc.

Experimental Data
STM, AFM, etc.

Information System

Understanding, Modeling
Data Visualization, Data Mining, etc.

Computer Simulation
Band Calculation, Molecular Dynamics, etc.

Material Data Integration
Standardized data representation is required for

Automated data acquisition with computerized measurement equipments.
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Development of Analysis, Visualization

tools.
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Interoperability of material databases,

hyperlinks, data retrieval. MatML (Materials Propertiy Data Markup Language)

MatML – Materials Propertiy Data Markup Language
Material data exchange format based on XML http://www.matml.org/ By NIST (US), NIMS (Japan), etc. Defined with DTD and XML Schema
<MatML_Doc> <Material> <BulkDetails> <Name>1350</Name> <Class>metal</Class> <Subclass> alluminum alloy </Subclass> <Specification> ASTM B230 </Specification> <Form> Rolled rod and shapes </Form> ....

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More primitive than metadata..
Standard to display scientific data. Standard to display and exchange formulae, equation. - MathML can be solution?

Computer Simulation
Importance of Computer Simulation is increasing Simulation of multi-scale (space and time) and complexed phoenomena (multiple models) is required to material design
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Modularization of Simulation Codes Integration with Databases, Visualization

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or Modeling tools

Dependencies of Material Data and Simulation Models

Virtual Laboratory for material design

Modular Simuation Framework
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Modularized Elemental Models (FEM, Dislocation

Dynamics, etc).  Exchange Data in XML format.  Module Description with RDF.
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Module Integration with Scripting Language

Integrating Simulation and Database
Material Simulation uses so many common basic data, - e.g. Crystal Structure, Atomic Number etc.
Automated input data creation from databases. Store simulated results in reusable and retrievable format.

Computational Combinatrial Chemistory
There are over 5,000 binary system entries in crystallographic database.

Computational Combinatrial Chemistory
Execute computer simulation for all binary combination of elements and make derived database from results. Automatic generation of input data from database.

Computational Combinatrial Chemistory
Electron band status suggests some property of materials. One of band calculation

program LMTO is not accurate but light-weight. It will take few months with 100PC's.
Continuous improving process/mechanism for models, data, programs - is required.

Material Knowledge handling on Semantic Web
Semantic Web, the “Next generation Web”, to caputure semantics.

Re-implementation of knowledge technology on the Internet. - “Smart” search engine, “Semantic” link, etc.  Use XML Schema for data exchange.  Current focus is OWL (Web Ontology Language).  How to take advantage of Semantic Web technology to manage material knowledge?
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Material Thesaurus
ASM material thesaurus includes over 6000 words (concepts) and defines upper-lower, relate-to relation between them.

Thesaurus is a kind of ontology which has much restricted descriptive power.

Material Thesaurus into Ontology

Is there a way to create OWL scelton from thesaurus?  Multiple inheritance.  Destriction condition description with relation.

Clear definition of Subclass and Instantiation.
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Concluding Remarks
There are so many models and data sources and they are isolated.
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Information system is expected to integrate, but it seems not to be successful for material research unlike in bioinformatics.  There are so many old data, knowledge and legacy programs written in Fotran 77, etc..  Information technology like semantic web or collaboration tools can help re-organize such resources?
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