Molecular dynamics studies of electrolyte solution metal interfaces

被引：5

作者：

Heinzinger, K

机构：

[1] Max-Planck-Institut für Chemie

来源：

MOLECULAR SIMULATION | 1996年 / 16卷 / 1-3期

关键词：

theory; computer simulation; interface; aqueous electrolyte solution; platinum surface; mercury surface;

D O I：

10.1080/08927029608024058

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：

The results of Molecular Dynamics simulations of pure water near a Pt(100) and a mercury surface as well as an aqueous LiI solution in contact with the Pt(100) surface are reported. The flexible BJH water model is employed in the simulations and the metal-water, ion-water and platinum-ion potentials are derived from molecular orbital calculations. It is shown that the structural and dynamical properties of water and the ions in the adsorbed water layer are significantly different from those in the bulk region.

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页码：19 / 30

页数：12

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