Car-Parrinello molecular dynamics simulations of Na⁺–Cl⁻ ion pair in liquid water
The aqueous solvation shell of a Na⁺–Cl⁻ pair is studied using Car-Parrinello molecular dynamics simulations. Water-mediated and contact states of the ion pair are investigated. The first hydration shell of the Na⁺ ion is found to be octahedral with one vacant position for both states. In the co...
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| Veröffentlicht in: | Condensed Matter Physics |
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| Datum: | 2004 |
| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | English |
| Veröffentlicht: |
Інститут фізики конденсованих систем НАН України
2004
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| Online Zugang: | https://nasplib.isofts.kiev.ua/handle/123456789/119013 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Zitieren: | Car-Parrinello molecular dynamics simulations of Na⁺–Cl⁻ ion pair in liquid water / J.M. Khalack, A.P. Lyubartsev // Condensed Matter Physics. — 2004. — Т. 7, № 4(40). — С. 683–698. — Бібліогр.: 36 назв. — англ. |