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  • Title: Effect of alcohols on the structure and dynamics of [BMIM][PF6] ionic liquid: A combined molecular dynamics simulation and Voronoi tessellation investigation.
    Author: Sharma A, Ghorai PK.
    Journal: J Chem Phys; 2018 May 28; 148(20):204514. PubMed ID: 29865853.
    Abstract:
    The solubility of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) ionic liquid (IL) in water is much less, whereas it is highly soluble in alcohol. The composition dependent structural and dynamical properties of [BMIM][PF6] in methanol and ethanol have been investigated by using all-atom molecular dynamics simulation. Though the density of IL/alcohol binary mixtures is nearly identical for different alcohol mole fractions, we observe the unalike structural and dynamical properties of the IL in methanol and ethanol due to different local environments of the IL and polarity of the solvent. Voronoi polyhedral analysis exhibits strong dependence of local environments on alcohol concentrations. Void and neck distribution in Voronoi tessellation are approximately Gaussian for pure IL, but it deviates from the Gaussian behavior at very high alcohol concentration. At low alcohol concentration, void and neck distributions of [BMIM]+ with [PF6]- in both methanol and ethanol are almost identical, whereas the distributions in ethanol are broader with lesser intensity than in methanol at high alcohol concentration. This suggests the existence of a very few larger free space in ethanol than in methanol. Although peak positions in the void and neck distributions in ethanol are at larger void and neck radius than in methanol, peak intensity for medium sized void in methanol is significantly higher than in ethanol. Thus the translational motion of both [BMIM]+ and [PF6]- and the rotational motion of [BMIM]+ are faster in methanol than in ethanol. Hydrogen bonding of [BMIM]+ with [PF6]- is more predominate than the alcohols, hence cation-anion hydrogen bonding plays an important role in determining self-diffusion coefficient (D) of [BMIM]+, whereas for [PF6]-, cooperative motion due to hydrogen bonding with the alcohols is indispensable.
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