Using Monte Carlo simulation to compute osmotic coefficients of aqueous solutions of ionic liquids

We perform, for the first time to our knowledge, Monte Carlo simulation to compute osmotic coefficient of ionic liquid aqueous solutions. The ionic liquids chosen are 1-ethyl-3-methylimidazolium bromide [Emim][Br], 1-methyl-3-methylimidazolium chloride [Mmim][Cl], 1-methyl-3-methylimidazolium bromide [Mmim][Br], 1-methyl-3-methylimidazolium iodide [Mmim][I] and 1-methyl-3-methylimidazolium hexafluorophosphate [Mmim][PF6]. Simulations are carried out in the NVT ensemble at 298.15 K. The Unrestricted Primitive Model (UPM) of electrolyte is used as microscopic model in simulation process. Accuracy of simulation to predict osmotic coefficients is verified by a direct comparison of simulation results with experimental data. Computed osmotic coefficients are in good agreement with available experimental values. (C) 2010 Elsevier B.V. All rights reserved.