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Issue 29, 2008
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Room temperature ionic liquids containing low water concentrations—a molecular dynamics study

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Abstract

We have performed classical molecular dynamics to study the properties of a water-miscible and a water-immiscible room-temperature ionic liquid when mixed with small quantities of water. The two ionic liquids consist of the same 1-ethyl-3-methylimidazolium ([EMIM]) cation combined with either the boron tetrafluoride ([BF4]) or bis(trifluoromethylsulfonyl)imide ([NTf2]) anion. It is found that, in both ionic liquids, water clusters of varying sizes are typically hydrogen bonded to two anions with the cation playing a minor role. We also highlight the difficulties of obtaining dynamic quantities such as self-diffusion coefficients from simulations of such viscous systems.

Graphical abstract: Room temperature ionic liquids containing low water concentrations—a molecular dynamics study

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Publication details

The article was received on 21 Nov 2007, accepted on 20 Mar 2008 and first published on 30 May 2008


Article type: Paper
DOI: 10.1039/B718011J
Citation: Phys. Chem. Chem. Phys., 2008,10, 4240-4248
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    Room temperature ionic liquids containing low water concentrations—a molecular dynamics study

    A. R. Porter, S. Y. Liem and P. L. A. Popelier, Phys. Chem. Chem. Phys., 2008, 10, 4240
    DOI: 10.1039/B718011J

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