Reinisch, Jens and Klamt, Andreas and Eckert, Frank and Diedenhofen, Michael (2011) Prediction of the temperature dependence of a polyether-water mixture using COSMOtherm. FLUID PHASE EQUILIBRIA, 310 (1-2). pp. 7-10. ISSN 0378-3812,
Full text not available from this repository. (Request a copy)Abstract
As entry for the 6th industrial fluid property simulation challenge, the COSMO-RS method in its COSMOtherm implementation has been used to predict the mutual solubilities of dipropylene glycol dimethyl ether (DPGDME) and water. The miscibility gaps and their unusual inverse temperature dependence have been qualitatively correctly predicted with COSMOtherm standard procedure. For quantitative agreement some adjustments based on experimental data at 298 K turned out to be necessary. Fine timing of the water and DPGDME areas led to a good quantitative agreement with experimental data with a maximum deviation of 5.4 mass percent points, which turned out to be the most accurate predictions within all challenge submissions. (C) 2011 Published by Elsevier B.V.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ENERGY; RS; APPROXIMATION; SIMULATION; TURBOMOLE; Molecular simulation; COSMO-RS; Liquid-liquid equilibria; Solubility; Lower critical solution temperature |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 26 May 2020 13:32 |
| Last Modified: | 26 May 2020 13:32 |
| URI: | https://pred.uni-regensburg.de/id/eprint/19783 |
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