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http://hdl.handle.net/10773/20499| Title: | Predicting enthalpies of vaporization of aprotic ionic liquids with COSMO-RS |
| Author: | Schroeder, Bernd Coutinho, Joao A. P. |
| Keywords: | AB-INITIO CALCULATIONS VAPOR-PRESSURE SOLUBILITY PARAMETERS MOLECULAR-DYNAMICS COHESIVE ENERGY PHASE PROPERTY SIMULATIONS DEPENDENCE STABILITY |
| Issue Date: | 2014 |
| Publisher: | ELSEVIER SCIENCE BV |
| Abstract: | Enthalpies of vaporization of a large set of ionic liquids were predicted using the COSMO-RS ion-pair approach, at T= 298.15 K. Comparison with currently available experimental data of different methodological origin suggests +/- 10 ki mol(-1) as a preliminary realistic expectation range for the accuracy of COSMO-RS results. The obtained results were further used to derive the Hildebrand solubility parameters of the studied ionic liquids. While energetic subtleties due to different interaction modes in given ionic combinations are reflected in the respective enthalpies of vaporizations and are described by COSMO-RS, the presented COSMO-RS results additionally support a phenomenological data differentiation on a descriptive molecular level. (C) 2014 Elsevier B.V. All rights reserved. |
| Peer review: | yes |
| URI: | http://hdl.handle.net/10773/20499 |
| DOI: | 10.1016/j.fluid.2014.02.026 |
| ISSN: | 0378-3812 |
| Publisher Version: | 10.1016/j.fluid.2014.02.026 |
| Appears in Collections: | CICECO - Artigos |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Predicting enthalpies of vaporization of aprotic ionic liquids with COSMO-RS_10.1016j.fluid.2014.02.026.pdf | 524.62 kB | Adobe PDF |  |
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