A new boundary condition for computer simulations of interfacial systems

被引：17

作者：

Wong, KY

Pettitt, BM

机构：

[1] Univ Houston, Dept Chem, Houston, TX 77204 USA

[2] Univ Houston, Inst Mol Design, Houston, TX 77204 USA

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 326卷 / 3-4期

基金：

美国国家卫生研究院;

关键词：

D O I：

10.1016/S0009-2614(00)00760-0

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：

A new boundary condition for computer simulations of interfacial systems is presented. The simulation box used in this boundary condition is the asymmetric unit of space group Pb, and it contains only one interface. Compared to the simulation box using common periodic boundary conditions which contains two interfaces, the number of particles in the simulation is reduced by half. This boundary condition was tested against common periodic boundary conditions in molecular dynamic simulations of liquid water interacting with hydroxylated silica surfaces. It yielded results essentially identical to periodic boundary condition and consumed less CPU time for comparable statistics. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：193 / 198

页数：6

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