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Issue 11, 2007
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Nanoscale organization in room temperature ionic liquids: a coarse grained molecular dynamics simulation study

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Abstract

A model to perform coarse grained molecular dynamics simulations of room temperature ionic liquids of the family 1-n-alkyl-3-methylimidazolium hexafluorophosphate has been developed. Large scale simulations of ionic liquids with butyl, heptyl, and decyl side chains have been carried out. Calculated structure factors demonstrate intermediate range ordering in these liquids. The spatial correlations between anions are shown to dominate the neutron or X-ray scattering at low wave vectors. Ionic liquids with long side chains exhibit a bicontinuous morphology, one region consisting of polar moieties and the other of non-polar, alkyl tails.

Graphical abstract: Nanoscale organization in room temperature ionic liquids: a coarse grained molecular dynamics simulation study

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Publication details

The article was received on 16 Jul 2007, accepted on 30 Aug 2007 and first published on 12 Sep 2007


Article type: Paper
DOI: 10.1039/B710801J
Citation: Soft Matter, 2007,3, 1395-1400
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    Nanoscale organization in room temperature ionic liquids: a coarse grained molecular dynamics simulation study

    B. L. Bhargava, R. Devane, M. L. Klein and S. Balasubramanian, Soft Matter, 2007, 3, 1395
    DOI: 10.1039/B710801J

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