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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Bibliographic Details
Date:2004
Main Authors: Khalack, J.M., Lyubartsev, A.P.
Format: Article
Language:English
Published: Інститут фізики конденсованих систем НАН України 2004
Series:Condensed Matter Physics
Online Access:http://dspace.nbuv.gov.ua/handle/123456789/119013
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Journal Title:Digital Library of Periodicals of National Academy of Sciences of Ukraine
Cite this: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.

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Digital Library of Periodicals of National Academy of Sciences of Ukraine