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Project description: Extending COSMOtherm with CAPE-OPEN interfaces

An extension of COSMOthermo with CAPE-OPEN interfaces has been developed. The objective was to plug COSMO-RS as an activity model into existing property packages by means of a CAPE-OPEN interface so that existing property packages can make use of the improved thermodynamic model. COSMOtherm is able to provide valuable thermodynamic data that can be used in a Process Modelling & Engineering (PME) simulation environment. The classical approach of applying thermodynamical data computed by COSMOtherm within PME simulations is to fit the data to an activity coefficient model and feed this to the PME simulation as pseudo-experimental data. This approach has two flaws: First, some amount of COSMOtherm's accuracy is lost if the computed activity coefficients are fitted to an activity coefficient model like UNIQUAC or NRTL. Second, the fitting procedure and the feeding of the data into the PME simulator involve some manual work and time effort that the chemical engineer often does not want to invest. From these considerations COSMOlogic has developed a direct way of incorporating COSMOtherm computed thermodynamic data into PME systems: COSMOthermCO. CAPE-OPEN COSMOthermCO makes available COSMOtherm calculated properties in Process Modeling & Engineering software applications via CAPE-OPEN standard interface definitions;

Benefits achieved

COSMOthermCO now is working as a CAPE-OPEN compliant ICapeThermoPropertyRoutine inside CO compliant flowsheet environments. I.e. COSMOthermCO is a CAPE-OPEN encapsulated physical property method, which was developed by COSMOlogic in collaboration with AmsterChem (J. van Baten, R. Baur). For a given temperature and mixture concentration COSMOthermCO provides the activity coefficients of all compounds and the unconstrained derivatives of the activity coefficient with respect to temperature and concentration. The interoperability and CAPE-OPEN compliancy of COSMOthermCO has been verified with several major Process Modeling & Engineering Simulation programs:

• Aspen Plus (Version 2004.1) and Aspen Hysys (version 2006) by AspenTech
• PRO/II (Version 8.0) by SimSci/Invensys
• Simulis Thermodynamics 1.0 and ProSimPlus 2.1 by Prosim SA
• COCO (Version 1.05 and later) by AmsterChem
• ChemSep LITE (Version 5.5 and later) by ChemSep

Other information

COSMOthermCO is commercially available from COSMOlogic GmbH & Co KG. For further information please contact the company homepage. A restricted demonstration version COSMOthermCO-LITE is available within the free COCO (Version 1.06 and later) process simulation program.