Simulations of Ionic Liquids, Solutions, and Surfaces

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• 作者：Ruth M. Lynden-Bell ; Mario G. Del Pó ; polo ; Tristan G. A. Youngs ; Jorge Kohanoff ; Christof G. Hanke ; Jason B. Harper ; Carlos C. Pinilla
• 刊名：Accounts of Chemical Research
• 出版年：2007
• 出版时间：November 2007
• 年：2007
• 卷：40
• 期：11
• 页码：1138 - 1145
• 全文大小：1863K
• 年卷期：v.40,no.11(November 2007)
• ISSN：1520-4898

文摘

We have been using atomistic simulation for the last 10 years to study properties of imidazolium-based ionic liquids. Studies of dissolved molecules show the importance of electrostatic interactions in both aromatic and hydrogen-bonding solutes. However, the local structure strongly depends upon ion–ion and solute–solvent interactions. We find interesting local alignments of cations at the gas–liquid and solid–liquid interfaces, which give a potential drop through the surface. If the solid interface is charged, this charge is strongly screened over distances of a few nanometres and this screening decays on a fast time scale. We have studied the sensitivity of the liquid structure to force-field parameters and show that results from ab initio simulations can be used in the development of force fields.