Issue 48, 2013

Homogenous mixing of ionic liquids: molecular dynamics simulations

Abstract

Binary mixtures of room temperature ionic liquids (IL) with a common cation were investigated using atomistic molecular dynamics (MD) simulations. Two different binary ILs, viz., [C4mim][PF6]–[C4mim][Cl] and [C4mim][PF6]–[C4mim][BF4], were studied with varying fractions of either anion. The coordination environment of an anion around the cation is altered in the presence of another type of anion. The extent of change is larger for anions with much different radii. Atomistic MD and coarse grain MD simulations do not show any evidence for the clustering of like anions at any concentration. The binary liquids are well mixed at the molecular level.

Graphical abstract: Homogenous mixing of ionic liquids: molecular dynamics simulations

Supplementary files

Article information

Article type
Paper
Submitted
16 Aug 2013
Accepted
23 Oct 2013
First published
24 Oct 2013

Phys. Chem. Chem. Phys., 2013,15, 21077-21083

Homogenous mixing of ionic liquids: molecular dynamics simulations

R. S. Payal and S. Balasubramanian, Phys. Chem. Chem. Phys., 2013, 15, 21077 DOI: 10.1039/C3CP53492H

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