Artist Property Estimation Structure Editor Structure Data Base Automatic Group Assignment and Property Estimation from Structure DDBSP – Dortmund Data Bank Software Package DDBST - Dortmund Data Bank Software & Separation Technology GmbH Marie-Curie-Straße 10 D-26129 Oldenburg Tel.: +49 441 361819 0 [email protected] www.ddbst.com DDBSP – Dortmund Data Bank Software Package 2020 Contents 1 Introduction ........................................................................................................................................................ 4 2 The Main User Interface ..................................................................................................................................... 5 2.1 The Menus ..................................................................................................................................................................... 6 2.1.1 The File Menu ...................................................................................................................................................... 6 2.1.2 The Edit Menu.................................................................................................................................................... 10 2.1.3 The View Menu .................................................................................................................................................. 12 2.1.4 The Window Menu ............................................................................................................................................. 13 2.1.5 The Calculate Menu ........................................................................................................................................... 13 2.1.6 The Help Menu .................................................................................................................................................. 14 3 Drawing Structures ........................................................................................................................................... 16 3.1 Multiple Structures for a Single Component ................................................................................................................ 17 3.2 The Context Menu ....................................................................................................................................................... 17 4 Fragment Management ..................................................................................................................................... 19 5 Automatic Group Assignment .......................................................................................................................... 21 6 Estimation of Properties ................................................................................................................................... 23 6.1 Overview ...................................................................................................................................................................... 23 6.2 Prediction Output ......................................................................................................................................................... 25 6.3 Storing Results in the ParameterDDB .......................................................................................................................... 26 6.4 Storing Results as Aspen INP File ............................................................................................................................... 27 6.5 Storing Results for ProSim Software ........................................................................................................................... 27 6.6 Temperature-Dependent Properties .............................................................................................................................. 28 6.6.1 Fit Prediction Results with Other Equations ..................................................................................................... 31 7 Reaction Enthalpy ............................................................................................................................................ 32 7.1 Search of Heats of Formation in the Dortmund Data Bank .......................................................................................... 33 8 Activity Coefficients ........................................................................................................................................ 34 9 Search for Components with Specified Properties ........................................................................................... 39 10 Search for Similar Components ........................................................................................................................ 41 11 MOPAC, Tinker, RasWin ................................................................................................................................ 44 11.1 MOPAC ....................................................................................................................................................................... 44 11.2 Tinker ........................................................................................................................................................................... 45 11.3 RasWin ......................................................................................................................................................................... 45 12 Model Quality .................................................................................................................................................. 46 13 COSMO-RS σ-Profiles ..................................................................................................................................... 48 14 ProSim Simulis Component File Update.......................................................................................................... 49 14.1 Updating Group Assignments ...................................................................................................................................... 50 14.2 Update Values .............................................................................................................................................................. 51 14.3 Store Component File .................................................................................................................................................. 52 15 Appendix .......................................................................................................................................................... 53 15.1 File Formats ................................................................................................................................................................. 53 15.1.1 The CTC File Format ........................................................................................................................................ 53 16 List of References ............................................................................................................................................. 58 16.1 Critical Properties Tc, Pc, Vc ......................................................................................................................................... 58 16.2 Normal Boiling Point Tb .............................................................................................................................................. 58 16.3 Freezing Point Tm ......................................................................................................................................................... 59 16.4 Heat Capacity of Ideal Gases ....................................................................................................................................... 59 16.5 Heat Capacity of Liquids.............................................................................................................................................. 59 16.6 Heat Capacity of Liquids at 25 °C................................................................................................................................ 60 16.7 Energy of Vaporization ................................................................................................................................................ 60 16.8 Entropy of Vaporization ............................................................................................................................................... 60 16.9 Enthalpy of Fusion ....................................................................................................................................................... 60 16.10 Gibbs Energy of Formation .................................................................................................................................... 60 16.11 Heat of Formation ................................................................................................................................................... 60 Artist Page 2 of 65 DDBSP – Dortmund Data Bank Software Package 2020 16.12 Heat of Vaporization............................................................................................................................................... 61 16.13 Standard Heat of Vaporization...............................................................................................................................