The thermodynamic properties prediction of aqueous ionic liquid ([Emim][X]) solutions by Monte Carlo simulation

Unrestricted Primitive Model (UPM) has been applied to predict various properties of room-temperature ionic liquids (RTILs) systems. Five RTILs with different characteristics are selected for this study: 1-etyl-3-methylimidazolium ([Emim][X], X = iodide, chloride, tri-fluoromethanesulfonate, trifluoroacetate, and ethyl sulfate) aqueous solutions. Monte Carlo (MC) simulations are carried out in the NVT ensemble to calculate the thermodynamic properties. Binary mixtures i.e. [Emim][Cl] + water are studied in three temperatures (298.15 K, 308.15 K and 318.15 K) to calculate internal energy and osmotic coefficient. Moreover, activity of solvent, osmotic coefficient and activity coefficient for [Emim][Otf] + water and [Emim][Tfa] + water are reported at 298.15 K. Available experimental values of osmotic coefficients for [Emim][EtSO4] are compared with simulation results. In agreement with previous experimental studies, our results support the validity of the UPM to investigate aqueous solutions of RTILs.