Solvation of the hydronium ion at the water liquid/vapor interface

被引:80
作者
Dang, LX [1 ]
机构
[1] Pacific NW Natl Lab, Div Chem Sci, Richland, WA 99352 USA
关键词
D O I
10.1063/1.1599274
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
In this study, we used constrained molecular dynamics techniques to investigate the transport of a hydronium ion across the water liquid/vapor interface. The computed transfer free energy was nearly unchanged as the hydronium ion approached the Gibbs dividing surface. The ion crossed the interface with no substantial minimum free energy, and transport of the hydronium ion involved a change in the solvent composition of the solvation shells around the ion. (C) 2003 American Institute of Physics.
引用
收藏
页码:6351 / 6353
页数:3
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