LAUSR

Abstract In the present study, molecular dynamics simulation studies have been carried out on some ternary mixtures of ionic liquid 1 + ionic liquid 2 + water systems which are in isopiestic equilibrium to describe the microstructure and dynamic properties of the investigated isopiestic systems. [C4MIM]Br + [C4MIM]Cl + H2O and [C4MIM]Cl + [C4MIM]I + H2O systems along with their corresponding binary aqueous solutions were selected to investigate the effect of anion on the behavior of the systems and in order to investigate the effect of cation, [C2MIM]Br + [C6MIM]Br + H2O system and their corresponding binary aqueous solutions were selected. It was found that, the densities calculated by the simulation method are well-agreed with the experimental data. Moreover, the radial distribution functions, combined distribution functions and spatial distribution functions were also calculated and the obtained results showed that the soluting-effect in the investigated solutions as well as the degree of hydrophobicity of ionic liquids were in agreement with those obtained experimentally. Finally, the hydrogen bond strength and interactions of various parts of the ionic liquids with each other and with water molecules were investigated and discussed in details.