Molecular dynamics computation of solvent contribution to work of ion solvation

被引：0

作者：

Brodskaya, EN ^{[1
]}

Rusanov, AI ^{[1
]}

机构：

[1] St Petersburg State Univ, Dept Chem, St Petersburg 198904, Russia

来源：

MOLECULAR PHYSICS | 1999年 / 97卷 / 05期

关键词：

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Clusters of water with various (charged and neutral) solute particles were simulated by molecular dynamics, and the radial profiles of local density, energy, electric potential, normal pressure, and polarization were obtained. The work of cluster formation was calculated. On the basis of an estimate of the surface potential for the vacuum-liquid and liquid-solid interfaces, the linear contribution of the ion charge to the chemical work of solvation was determined. In the case of the K+ ion, the linear contribution to the total work of solvation proved to be practically negligible.

引用

页码：701 / 707

页数：7

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