Molecular dynamics simulations of the properties of water-methanol mixtures. Effects of force fields
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the all-atom force field model for methanol. Our principal focus...
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| Datum: | 2019 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | English |
| Veröffentlicht: |
Інститут фізики конденсованих систем НАН України
2019
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| Schriftenreihe: | Condensed Matter Physics |
| Online Zugang: | https://nasplib.isofts.kiev.ua/handle/123456789/157476 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Zitieren: | Molecular dynamics simulations of the properties of water-methanol mixtures. Effects of force fields / M. Cruz Sanchez, H. Dominguez, O. Pizio // Condensed Matter Physics. — 2019. — Т. 22, № 1. — С. 13602: 1–14. — Бібліогр.: 52 назв. — англ. |