Fast solvent screening via quantum chemistry: COSMO‐RS approach
Year: 2002
Type: article
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.
Source: AIChE Journal
Authors: Frank Eckert, Andreas Klamt
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2132795750