A molecular dynamics simulation study of liquid carbon tetrachloride

被引：27
|
作者：
Tironi, IG
Fontana, P
VanGunsteren, WF
机构：
[1] Lab. für Physikalische Chemie, ETH Zentrum
来源：
MOLECULAR SIMULATION | 1996年 / 18卷 / 1-2期
关键词：
carbon tetrachloride; molecular dynamics; viscosity; surface tension;
D O I：
10.1080/08927029608022351
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 present an all-atom force field model for liquid carbon tetrachloride for use in molecular dynamics simulations. The model is rigid with tetrahedral symmetry and the molecular interactions are represented in terms of site-site Lennard-Jones potential energy Functions. With the molecular dynamics method we are able to accurately predict physical quantities of CCl4 including shear viscosity, the excess Helmholtz energy and the surface tension.
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页码：1 / 11
页数：11
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