Payal, Rajdeep Singh ; Balasubramanian, Sundaram (2013) Homogenous mixing of ionic liquids: molecular dynamics simulations Physical Chemistry Chemical Physics, 15 (48). p. 21077. ISSN 1463-9076
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Official URL: http://doi.org/10.1039/c3cp53492h
Related URL: http://dx.doi.org/10.1039/c3cp53492h
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., [C(4)mim][PF6]-[C(4)mim][Cl] and [C(4)mim][PF6]-[C(4)mim][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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Royal Society of Chemistry. |
| Keywords: | KERR-EFFECT SPECTRA; NANOSTRUCTURAL ORGANIZATION; INFRARED-SPECTROSCOPY; FORCE-FIELDBINARY |
| ID Code: | 129068 |
| Deposited On: | 08 Nov 2022 05:06 |
| Last Modified: | 08 Nov 2022 05:06 |
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