Technical Report LPT-2008-27 Material J. Morbach, A. Yang, W. Marquardt July 2008 Enquiries should be addressed to: RWTH Aachen University Aachener Verfahrenstechnik Process Systems Engineering 52056 Aachen Tel.: +49 (0) 241 80 - 94668 Fax: +49 (0) 241 80 - 92326 E-Mail: [email protected] Table of Contents Table of Contents .................................................................................................................................... ii List of Figures ........................................................................................................................................ iv 1. Partial Model ‘Material’.................................................................................................................. 1 1.1. Relation Between ‘Phase System’ and ‘Material Amount’ ................................................... 3 1.2. Material (Ontology Module).................................................................................................. 3 Concept Descriptions ...................................................................................................................... 4 Classes............................................................................................................................................. 4 Relations.......................................................................................................................................... 4 Individuals....................................................................................................................................... 5 2. Substance (Partial Model) ............................................................................................................... 6 2.1. Substance (Ontology Module) ............................................................................................... 7 Usage............................................................................................................................................. 11 Concept Descriptions .................................................................................................................... 12 Classes........................................................................................................................................... 12 Relations........................................................................................................................................ 16 Attributes....................................................................................................................................... 17 2.2. Molecular Structure .............................................................................................................22 Usage............................................................................................................................................. 25 Concept Descriptions .................................................................................................................... 25 Classes........................................................................................................................................... 25 Relations........................................................................................................................................ 30 Attributes....................................................................................................................................... 31 Individuals..................................................................................................................................... 31 2.3. Polymers .............................................................................................................................. 33 Usage............................................................................................................................................. 34 Concept Descriptions .................................................................................................................... 35 Classes........................................................................................................................................... 35 2.4. Chemical Species................................................................................................................. 37 Usage............................................................................................................................................. 38 2.5. Atoms................................................................................................................................... 38 2.6. Macromolecules................................................................................................................... 39 2.7. Substance Class.................................................................................................................... 39 Concept Descriptions .................................................................................................................... 41 2.8. Reaction Mechanism............................................................................................................ 41 Usage............................................................................................................................................. 43 Concept Descriptions .................................................................................................................... 44 Classes........................................................................................................................................... 44 Relations........................................................................................................................................ 47 Attributes....................................................................................................................................... 49 2.9. Reaction Type ...................................................................................................................... 49 Concept Descriptions .................................................................................................................... 50 3. Phase System................................................................................................................................. 51 3.1. High-level concepts .............................................................................................................51 High-Level Concepts..................................................................................................................... 51 3.2. Properties of Phase Systems ................................................................................................ 53 3.3. Physical Context .................................................................................................................. 55 3.4. Reactions in Phase Systems ................................................................................................. 57 Concept definitions........................................................................................................................ 57 Classes........................................................................................................................................... 57 Relations........................................................................................................................................ 70 References ............................................................................................................................................. 73 Appendix A Character replacements for generating OWL identifiers ........................................ 75 Appendix B Documentation Format ........................................................................................... 78 Index of Concepts.................................................................................................................................. 81 iii List of Figures Fig. 1: Structure of the partial model material ....................................................................................... 1 Fig. 2: Major classes of the partial model material................................................................................ 2 Fig. 3: Structure of the partial model substance..................................................................................... 6 Fig. 4: Major concepts of substance........................................................................................................ 7 Fig. 5: Representation of pure substances at the macroscopic and the atomic scale............................... 8 Fig. 6: Some chemical component constants .............................................................................................. 9 Fig. 7: Substance identifiers .................................................................................................................... 9 Fig. 8: Chemical formulas..................................................................................................................... 10 Fig. 9: Two different macroscopic appearances of a molecular entity..................................................... 11 Fig. 10: Definition of brass as a subclass of mixture .............................................................................. 12 Fig. 11: Representation of ions.............................................................................................................. 23 Fig. 12: Representation