Solvation of small molecules in imidazolium ionic liquids: a simulation study

Abstract

Molecular dynamics simulations of a number of small molecules dissolved in dimethylimidazolium chloride at 400 K have been performed. The molecules chosen were water, methanol, dimethyl ether and propane, which have a range of properties from polar and hydrogen-bonding to non-polar. The local structure was analysed through ranked radial distribution functions and three dimensional probability functions, and the interaction energy with the anions and cations determined. The energetics and local structure show that the strongest interactions are hydrogen bonding to the chloride ion for water and methanol, while dimethyl ether and propane interact more strongly with the cation.