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Issue 18, 2014
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Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids

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Abstract

A new classical density functional approach is developed to accurately treat a coarse-grained model of room temperature aromatic ionic liquids. Our major innovation is the introduction of charge–charge correlations, which are treated in a simple phenomenological way. We test this theory on a generic coarse-grained model for aromatic RTILs with oligomeric forms for both cations and anions, approximating 1-alkyl-3-methyl imidazoliums and BF4, respectively. We find that predictions by the new density functional theory for fluid structures at charged surfaces are very accurate, as compared with molecular dynamics simulations, across a range of surface charge densities and lengths of the alkyl chain. Predictions of interactions between charged surfaces are also presented.

Graphical abstract: Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids

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Article information


Submitted
20 Dec 2013
Accepted
29 Jan 2014
First published
10 Mar 2014

Soft Matter, 2014,10, 3229-3237
Article type
Paper

Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids

M. Turesson, R. Szparaga, K. Ma, C. E. Woodward and J. Forsman, Soft Matter, 2014, 10, 3229
DOI: 10.1039/C3SM53169D

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