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An MD Study of the Applicability of the Walden Rule and the Nernst–Einstein Model for Ionic Liquids

Authors

  • Dr. Hongjun Liu,

    1. Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame IN 46556 (USA)
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  • Prof. Edward Maginn

    Corresponding author
    1. Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame IN 46556 (USA)
    • Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame IN 46556 (USA)
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Abstract

Six different ionic liquids containing imidazolium, pyrrolidinium and ammonium cations paired with bis[(trifluoromethyl)sulfonyl]imide and bis[(perfluoroethyl)sulfonyl]imide anions were studied using molecular dynamics simulations. Ionic conductivities, shear viscosities and self-diffusivities were computed and compared to see what relationships exist between these three transport properties. The simulations suggest that these ionic liquids follow closely the Walden rule, which relates ionic conductivity to fluidity. The computed ionic conductivities agree well with those predicted from the Nernst–Einstein model, suggesting that long-time correlation among ion velocities is small, or that the “ionicity” of these ionic liquids is high.

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