Constant surface-tension molecular-dynamics simulation methods for anisotropic systems

被引：11
作者：
Aoki, KM
Yoneya, M
Yokoyama, H
机构：
[1] JST, Tsukuba Res Consortium, Yokohama Nanostruct Liquid Crystal Project, Tsukuba, Ibaraki 3002635, Japan
[2] AIST, Nanotechnol Res Inst, Tsukuba, Ibaraki 3058565, Japan
[3] Yokohama Nanostruct Liquid Crystal Project, JST, Tsukuba Res Consortium, Tsukuba, Ibaraki 3002635, Japan
来源：
JOURNAL OF CHEMICAL PHYSICS | 2006年 / 124卷 / 06期
关键词：
D O I：
10.1063/1.2166371
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：
We propose a simulation method for liquid-liquid interface under constant surface tension and constant normal pressure. The method introduces an anisotropic factor in the cell dynamics which avoids artifacts such as continuous expansion or contraction of the cell lengths. This allows simulation of a full range of surface tensions including when the value is 0, i. e, hydrostatic pressure. (c) 2006 American Institute of Physics.
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页数：7
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[21]   A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS METHODS [J].
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