Liquid structure of the ionic liquid, 1-methyl-4-cyanopyridinium bis{(trifluoromethyl)sulfonyl}imide determined from neutron scattering and molecular dynamics simulations

Christopher Hardacre, John Holbrey, Claire Mullan, Mark Nieuwenhuyzen, Tristan Youngs, D.T. Bowron

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

The liquid structure of 1-methyl-4-cyanopyridinium bis {(trifluoromethyl)sulfonyl}imide, a prototypical ionic liquid containing an electron-withdrawing group on the cation, has been investigated at 368 K. Experimental neutron scattering combined with empirical potential structure refinement analysis of the data and classical molecular dynamics simulations have been used to probe the liquid structure in detail. Both techniques generated highly consistent results that provide valuable validation of the force fields and refinement approaches. A significant degree of apparent charge ordering is found in the liquid structure, although the nonspherical shape of the ions results in interpenetration of cations into the first shell of adjacent cations, with much shorter closest contact distances than the averaged center-of-mass cation-cation and cation-anion separations.
Original languageEnglish
Pages (from-to)8049-8056
Number of pages8
JournalJournal of Physical Chemistry B
Volume112 (27)
Issue number27
DOIs
Publication statusPublished - 10 Feb 2008

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