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, 3, 1395-1400 (2007).

Simulations are used to examine the microscopic oriA 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.

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