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

335 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

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Ionic Liquids
Ionic liquids
Molecular dynamics
molecular dynamics
Computer simulation
liquids
electronics
Shear viscosity
simulation
Nitrates
nitrates
viscosity
shear

Cite this

Yan, T. ; Burnham, C.J. ; Del Popolo, Mario ; Voth, G.A. / Molecular dynamics simulation of ionic liquids: The effect of electronic polarizability. In: Journal of Physical Chemistry B. 2004 ; Vol. 108, No. 32. pp. 11877-11881.
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Molecular dynamics simulation of ionic liquids: The effect of electronic polarizability. / Yan, T.; Burnham, C.J.; Del Popolo, Mario; Voth, G.A.

In: Journal of Physical Chemistry B, Vol. 108, No. 32, 12.08.2004, p. 11877-11881.

Research output: Contribution to journalArticle

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