Insights on 1-Butyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide + Ethanol Liquid Mixtures: A Molecular Dynamics Approach

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• 作者：Rafael Alcalde ; Mert Atilhan ; Santiago Aparicio
• 刊名：Journal of Chemical & Engineering Data
• 出版年：2016
• 出版时间：August 11, 2016
• 年：2016
• 卷：61
• 期：8
• 页码：2729-2737
• 全文大小：538K
• 年卷期：0
• ISSN：1520-5134

文摘

The properties of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonil)imide + ethanol mixtures are studied through a computational approach using classical molecular dynamics simulations. This theoretical approach was developed on one side for predicting relevant macroscopic physicochemical properties, which are compared with experimental data when available, and on the other side for analyzing the properties of the mixed liquids at the nanoscopic level, including spatial arrangement, hydrogen bonding, and dynamics of ions and ethanol molecules. This approach allows a micro- and macroscopic characterization of the studied mixed fluids, which contributes to the field of ionic liquid + organic solvents mixtures, which is of great relevance for understanding the physics of these complex mixtures and their application in industrial processes.