Competition of ion association and solvation in mixtures of BmimPF6 with γ-butyrolactone
Abstract
Intermolecular and ion-molecular interaction in binary mixtures of 1-butyl-3-methylimidazolium hexafluorophosphate, BmimPF6, with γ-butyrolactone, γ-BL, have been investigated by classical molecular dynamics simulation. A nearest co-ordination sphere of the imidazolium ring of cation Bmim+ was investigated in terms of the spatial distribution function. It was found that increasing BmimPF6 content in the mixture leads to a gradually substitution of solvent molecules situated near the most positive hydrogen atom of imidazole ring by the anions PF6–, that was interpreted in terms of competition of solvation and ion association with participation of Bmim+.
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