NUMERICAL SIMULATIONS OF SOLVATION DYNAMICS IN ELECTROLYTE-SOLUTIONS

被引:50
作者
NERIA, E
NITZAN, A
机构
[1] School of Chemistry, Sackler Faculty of Science, Tel Aviv University
关键词
D O I
10.1063/1.466374
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
Recent experimental studies of solvation dynamics in electrolyte solutions indicate the existence of a slow dynamical component associated with the salt ions. This contribution cannot be accounted for by the Debye-Falkenhagen. theory of ionic atmosphere response. Molecular dynamics simulations of solvation dynamics in a simple model (Stockmayer solvent containing spherical ions) of electrolyte solution are presented. The simulations confirm the interpretation that the slow dynamical component is primarily an outcome of ion exchange between the first solvation shell about the solute and the solution bulk. The simulations also indicate the highly correlated motion between the salt ions and the solvent molecules.
引用
收藏
页码:3855 / 3868
页数:14
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