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Issue 35, 2012
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The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations

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Abstract

Using molecular dynamics simulations, the melting points and liquid phase dynamic properties were studied for four alkyl-imidazolium-based ionic liquids, 1-n-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]), 1-n-butyl-2,3-dimethylimidazolium hexafluorophosphate ([BMMIM][PF6]), 1-ethyl-3-methylimidazolium hexafluorophosphate ([EMIM][PF6]), and 1-ethyl-2,3-dimethylimidazolium hexafluorophosphate ([EMMIM][PF6]), respectively. Experimentally it has been observed that the substitution of a methyl group for a hydrogen at the C2 position of the cation ring leads to an increase in both the melting point and liquid phase viscosity, contrary to arguments that had been made regarding associations between the ions. The melting points of the four ionic liquids were accurately predicted using simulations, as were the trends in viscosity. The simulation results show that the origin of the effect is mainly entropic, although enthalpy also plays an important role.

Graphical abstract: The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations

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Publication details

The article was received on 12 Jun 2012, accepted on 27 Jul 2012 and first published on 30 Jul 2012


Article type: Paper
DOI: 10.1039/C2CP41964E
Citation: Phys. Chem. Chem. Phys., 2012,14, 12157-12164
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    The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations

    Y. Zhang and E. J. Maginn, Phys. Chem. Chem. Phys., 2012, 14, 12157
    DOI: 10.1039/C2CP41964E

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