Journal
CHEMICAL PHYSICS
Volume 371, Issue 1-3, Pages 55-59Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2010.04.002
Keywords
Monte Carlo simulation; Ionic liquid; Osmotic coefficient; Unrestricted primitive model
Funding
- Shahid Beheshti University
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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.
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