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Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Nieto-Draghi, Carlos Avalos, Josep Bonet Rousseau, Bernard |
| Copyright Year | 2005 |
| Abstract | We have computed the Soret coefficient in aqueous mixtures using a boundary driven nonequilibrium molecular dynamics algorithm and standard molecular force fields. The choice of this specific approach is justified by the nature of the mixtures studied here. Four aqueous solutions, including methanol, ethanol, acetone, and dimethyl-sulfoxide (DMSO) have been studied at ambient conditions for different compositions. The experimental behavior of water-alcohol mixtures was reproduced, including the change of sign of the Soret coefficient with composition, in excellent agreement with existing experimental data. The methodology has been applied to obtain pure predictions for water-acetone and water-DMSO where no experimental data are accessible. A change of sign is also observed in the same range of composition as in water-alcohol mixtures. It is suggested that the nature and strength of the molecular interactions, rather than the mass or shape ratio of the components, dominates the behavior of the Soret coefficient versus composition for the aqueous associating mixtures studied here. |
| Starting Page | 114503 |
| Ending Page | 114503 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1.1863872 |
| PubMed reference number | 15836225 |
| Journal | Medline |
| Volume Number | 122 |
| Issue Number | 11 |
| Alternate Webpage(s) | http://server.ccl.net/cca/documents/MMCC_Results/V14i3.pdf |
| Alternate Webpage(s) | https://doi.org/10.1063/1.1863872 |
| Journal | The Journal of chemical physics |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
