Theoretical investigation of imidazolium based ionic liquid/alcohol mixture: a molecular dynamic simulation

In this work, molecular dynamic simulation of the mixture of imidazolium based ionic liquids with alcohols is implemented in order to investigate mixing excess properties and some structural and physical properties of the mixture. Excess volumes and enthalpies are evaluated for 11 different mole fractions of ionic liquids at each 0.1, in the range of 0 to 1. Radial distribution function, cohesive energy density, potential of mean force, solvation energy, and diffusion coefficient are reported and analysed. The effects of the cationic alkyl chain length, in comparison with changes of the anions, on these properties are reported. Results reveal that the methanol molecule participates with its hydrophilic characteristics in the mixing process and tends to aggregate around anion part of the ionic liquids, especially in the case of Cl.