Molecular dynamics simulation of ionic liquids:: The effect of electronic polarizability

被引：386
|
作者：
Yan, TY
Burnham, CJ
Del Pópolo, MG
Voth, GA [1 ]
机构：
[1] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA
[2] Univ Utah, Henry Eyring Ctr Theoret Chem, Salt Lake City, UT 84112 USA
[3] Queens Univ Belfast, Sch Math & Phys, Atom Simulat Grp, Belfast BT7 1NN, Antrim, North Ireland
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2004年 / 108卷 / 32期
关键词：
D O I：
10.1021/jp047619y
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：
An electronically polarizable model has been developed for the ionic liquid 1-ethyl-3-methylimidazolium nitrate (EMIM+/NO3-), Molecular dynamics simulation studies were then performed on both the polarizable and nonpolarizable versions of the model. Comparisons of shear viscosity and diffusion constants at 400 K show that the effects of polarizability are quite substantial and the polarizable model results are in better agreement with the experimental values.
引用
收藏
页码：11877 / 11881
页数：5
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