Frank Eckert and Andreas Klamt
Abstract:
COSMO-RS, a general and fast methodology for the a priori prediction of thermophysical data of liquids is presented.
It is based on cheap unimolecular quantum chemical calculations, which, combined with exact statistical thermodynamics,
provide the information necessary for the evaluation of molecular interactions in liquids. COSMO-RS is an alternative
to structure interpolating group contribution methods. The method is independent of experimental data and generally
applicable. A methodological comparison with group contribution methods is given. The applicability of the COSMO-RS
method to the goal of solvent screening is demonstrated at various examples of vapor-liquid-, liquid-liquid-,
solid-liquid-equilibria and vapor pressure predictions.
Topic: Thermodynamics
Key words: solvent screening, vapor-liquid equilibria, liquid-liquid equilibria, activity coefficient, solubility.