Molecular dynamics simulations of water and ion dynamics in the electrochemical double layer

被引：42

作者：

Spohr, E ^{[1
]}

机构：

[1] Univ Ulm, Dept Theoret Chem, D-89069 Ulm, Germany

来源：

SOLID STATE IONICS | 2002年 / 150卷 / 1-2期

关键词：

molecular dynamics; aqueous solutions; interface; screening; water dynamics; ion dynamics; chemical reaction dynamics;

D O I：

10.1016/S0167-2738(02)00275-8

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 application of molecular dynamics (MD) simulations of the interface between an aqueous electrolyte solution and a solid surace to the investigation of structure, dynamics and chemical reaction dynamics is discussed. Specifically, the particle exchange, diffusion and reorientational dynamics in the electrochemical double layer is analyzed in some detail. Some recent developments concerning the simulation of the dynamics of electron transfer, ion transfer, and bond breaking reactions are reviewed. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：1 / 12

页数：12

共 80 条

[1] H2O/NI(100) AND NH3/NI(100) - A COMPUTATIONAL APPROACH [J].