Bhargava, B. L. and Devane, R and Klein, M. L. and Balasubramanian, Shankar (2007) Nanoscale Organization in Room Temperature Ionic Liquids: A Coarse Grained Molecular Dynamics Simulation Study. Soft Matter, 3 . pp. 1395-1400.
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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.
|Subjects:||Material Science > Nanochemistry|
Material Science > Soft materials
|Divisions:||Faculty of Engineering, Science and Mathematics > School of Chemistry|
|Deposited On:||02 Feb 2009 06:30|
|Last Modified:||26 Mar 2009 11:23|
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