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

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

Research output: Contribution to journalArticle

348 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 languageEnglish
Pages (from-to)11877-11881
Number of pages5
JournalJournal of Physical Chemistry B
Volume108
Issue number32
DOIs
Publication statusPublished - 12 Aug 2004

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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