Klamt, Andreas and Eckert, Frank and Arlt, Wolfgang (2010) COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures. In: UNSPECIFIED Annual Review of Chemical and Biomolecular Engineering,, 1 . ANNUAL REVIEWS, PALO ALTO, pp. 101-122. ISBN 978-0-8243-5201-1
Full text not available from this repository. (Request a copy)Abstract
The conductor-like screening model for realistic solvation (COSMO-RS) method has been established as a novel way to predict thermophysical data for liquid systems and has become a frequently used alternative to force field based molecular simulation methods on one side and group contribution methods on the other. Through its unique combination of a quantum chemical treatment of solutes and solvents with an efficient statistical thermodynamics procedure for the molecular surface interactions, it enables the efficient calculation of many properties that other methods can barely predict. This review presents a short delineation of the theory, the application potential and limitations of COSMO-RS, and its most important application areas.
| Item Type: | Book Section |
|---|---|
| Uncontrolled Keywords: | EQUATION-OF-STATE; DILUTION ACTIVITY-COEFFICIENTS; IONIC LIQUIDS; SCREENING MODEL; PARTITION-COEFFICIENTS; REAL SOLVENTS; INFINITE DILUTION; PHASE-EQUILIBRIA; AQUEOUS SOLUBILITY; ORGANIC-COMPOUNDS; chemical potentials; activity coefficients; partition coefficients; solubility; mixture thermodynamics; ionic liquids |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 22 Jul 2020 14:49 |
| Last Modified: | 22 Jul 2020 14:49 |
| URI: | https://pred.uni-regensburg.de/id/eprint/25357 |
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