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

被引：388

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.

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收藏

页码：11877 / 11881

页数：5

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