The Structure of Aqueous Solutions of a Hydrophilic Ionic Liquid: The Full Concentration Range of 1-Ethyl-3-methylimidazolium Ethylsulfate and Water

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• 作者：Carlos E. S. Bernardes ; Manuel E. Minas da Piedade ; Jose虂 N. Canongia Lopes
• 刊名：Journal of Physical Chemistry B
• 出版年：2011
• 出版时间：March 10, 2011
• 年：2011
• 卷：115
• 期：9
• 页码：2067-2074
• 全文大小：1005K
• 年卷期：v.115,no.9(March 10, 2011)
• ISSN：1520-5207

文摘

Several structural features of aqueous solutions of the ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate were analyzed in the entire concentration range using molecular dynamics simulation results. Different analysis tools developed in-house were applied to describe the size and connectivity of different water and ion aggregates as a function of the solution concentration. Four concentration ranges鈥?i>x_H2O < 0.5, 0.5 < x_H2O < 0.8, 0.8 < x_H2O < 0.95, and x_H2O > 0.95鈥攚ith four distinct structural regimes鈥攊solated water molecules, chain-like water aggregates, bicontinuous system, and isolated ions or small ion clusters 鈥?were identified and discussed, including two different percolation limits: that of water in the ionic liquid network (around x_H2O = 0.8) and that of the ionic liquid in water (around x_H2O = 0.95).