Car-Parrinello molecular dynamics simulations of Na⁺–Cl⁻ ion pair in liquid water

• Veröffentlicht in: Condensed Matter Physics
• Datum: 2004
• Hauptverfasser: Khalack, J.M., Lyubartsev, A.P.
• Format: Artikel
• Sprache: Englisch
• Veröffentlicht: Інститут фізики конденсованих систем НАН України 2004
• Online Zugang: https://nasplib.isofts.kiev.ua/handle/123456789/119013
• 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.

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...