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

T. Yan; C.J. Burnham; Mario Del Popolo; G.A. Voth

doi:10.1021/jp047619y

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

T. Yan, C.J. Burnham, Mario Del Popolo, G.A. Voth

School of Mathematics and Physics

Research output: Contribution to journal › Article › peer-review

399 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	11877-11881
Number of pages	5
Journal	Journal of Physical Chemistry B
Volume	108
Issue number	32
DOIs	https://doi.org/10.1021/jp047619y
Publication status	Published - 12 Aug 2004

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1021/jp047619y

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title = "Molecular dynamics simulation of ionic liquids: The effect of electronic polarizability",

abstract = "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.",

author = "T. Yan and C.J. Burnham and {Del Popolo}, Mario and G.A. Voth",

year = "2004",

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AU - Yan, T.

AU - Burnham, C.J.

AU - Del Popolo, Mario

AU - Voth, G.A.

PY - 2004/8/12

Y1 - 2004/8/12

N2 - 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.

AB - 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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DO - 10.1021/jp047619y

M3 - Article

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JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 32

ER -

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

Abstract

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