Surface Curvature Effects in the Aqueous Ionic Solvation of the Chloride Ion

Molecular dynamics simulations of hydrated chloride ions have been performed with a polarizable model for interface geometries of varying curvature, ranging from clusters to planar surfaces. The solvation depth profile of the chloride ion is found to depend dramatically on the curvature of the inter...

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Published inThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 103; no. 49; pp. 10300 - 10307
Main Authors Stuart, Steven J, Berne, B. J
Format Journal Article
LanguageEnglish
Published American Chemical Society 09.12.1999
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Summary:Molecular dynamics simulations of hydrated chloride ions have been performed with a polarizable model for interface geometries of varying curvature, ranging from clusters to planar surfaces. The solvation depth profile of the chloride ion is found to depend dramatically on the curvature of the interface. This behavior is consistent with the structure-breaking character of the chloride ion, and is successfully analyzed in terms of a simple geometric model. This model is expected to be useful in predicting analogous behavior in other ionic species.
Bibliography:istex:8BB292A13462C66E6CF346BCBF745E475FF3E64C
ark:/67375/TPS-Z3PCXPCN-X
ISSN:1089-5639
1520-5215
DOI:10.1021/jp991671q