期刊
CHEMICAL PHYSICS
卷 371, 期 1-3, 页码 55-59出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2010.04.002
关键词
Monte Carlo simulation; Ionic liquid; Osmotic coefficient; Unrestricted primitive model
资金
- Shahid Beheshti University
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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