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Author Sharma, Anirban ♦ Ghorai, Pradip Kr.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ABUNDANCE ♦ CONCENTRATION RATIO ♦ EXPERIMENTAL DATA ♦ IMIDAZOLES ♦ MOLECULAR DYNAMICS METHOD ♦ MOLTEN SALTS ♦ PHOSPHATES ♦ PURE STATES ♦ SIMULATION ♦ VOIDS
Abstract Composition dependent structural and dynamical properties of aqueous hydrophobic 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF{sub 6}]) ionic liquid (IL) have been investigated by using all-atom molecular dynamics simulation. We observe that addition of water does not increase significant number of dissociated ions in the solution over the pure state. As a consequence, self-diffusion coefficient of the cation and anion is comparable to each other at all water concentration similar to that is observed for the pure state. Voronoi polyhedra analysis exhibits strong dependence on the local environment of IL concentration. Void and neck distributions in Voronoi tessellation are approximately Gaussian for pure IL but upon subsequent addition of water, we observe deviation from the Gaussian behaviour with an asymmetric broadening with long tail of exponential decay at large void radius, particularly at higher water concentrations. The increase in void space and neck size at higher water concentration facilitates ionic motion, thus, decreasing dynamical heterogeneity and IL reorientation time and increases self-diffusion coefficient significantly.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-03-21
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 144
Issue Number 11


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