COSMOtherm
COSMOtherm is a program for the quantitative calculation of solvation mixture thermodynamics based on quantum chemistry.
In the prediction of thermodynamic data COSMOtherm is completely independent of any experimental data of the regarded compounds and of any group interaction parameters.
This is the fundamental advantage of COSMOtherm in comparison to group contribution methods (e.g. UNIFAC, ASOG) or other activity coefficient models (e.g. the NRTL, Wilson or UNIQUAC models) and equation of state models. The only input needed by COSMOtherm is a cheap quantum-chemical COSMO-calculation of the regarded molecules (which has to be done only once per molecule or can be taken from COSMOtherm database of common solvent molecules).
COSMOtherm thermodynamic property computations solely depend upon quantum chemical compound calculations, which are precalculated and stored in database. All thermodynamic interactions and properties are calculated from this database of stored quantum chemical calculations.
COSMOtherm is able to compute several kinds of thermodynamical data relevant to chemical process engineering, chemical and environmental analytics and life science modelling.
COSMOtherm was modified specifically for the use in flow sheet thermodynamics and separation processes (CAPE-OPEN version 1.0 compliant) and is available within COCO as an an external property method.
COSMOtherm-Lite is a free trial version of the COSMOtherm property method. COSMOtherm-Lite is restricted to 53 compounds (the list of compounds is the same that are available in the ChemSep-LITE Unit Operation (compound list). See also:
COCO
COFE
CosmoTherm