Homogenous mixing of ionic liquids: molecular dynamics simulations.

Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560 064, India. .
Physical Chemistry Chemical Physics (Impact Factor: 4.2). 11/2013; DOI: 10.1039/c3cp53492h
Source: PubMed

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.

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