Klamt, Andreas (2016) COSMO-RS for aqueous solvation and interfaces. FLUID PHASE EQUILIBRIA, 407. pp. 152-158. ISSN 0378-3812, 1879-0224
Full text not available from this repository. (Request a copy)Abstract
The quantum chemically based conductor-like screening model for realistic salvation COSMO-RS is a rather general method for predicting the chemical potentials - and thus the activity coefficients - of almost arbitrary molecules in almost any dense pure or mixed liquid. Originally it was developed for the prediction of partition coefficients and Henry's law constants which are important in environmental and life science, almost all of them involving the aqueous phase. Partitioning between organic phases, as essential in many chemical engineering applications, was considered only in later stages. Therefore, the solvent water had and still has a great importance in the parameterization and validation of COSMO-RS with the result, that aqueous solvation in generally is well described. In this article, we review the performance of COSMO-RS for aqueous solvation, discuss some problems arising for this special fluid, i.e., water, and review some recent extension of COSMO-RS to pK(a) prediction, electrolyte systems, and aqueous interfaces. (C) 2015 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SCREENING MODEL; ACTIVITY-COEFFICIENTS; REAL SOLVENTS; LIQUID-MIXTURES; PREDICTION; ELECTROLYTES; ENERGIES; IMPLEMENTATION; APPROXIMATION; PERFORMANCE; COSMO-RS; Hydration; Solubility; Water interfaces; Aqueous micelles |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 18 Mar 2019 14:25 |
| Last Modified: | 18 Mar 2019 14:25 |
| URI: | https://pred.uni-regensburg.de/id/eprint/2543 |
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