The Unique Physical and Chemical Properties of Ionic Liquids through Interionic Interactions: Theoretical Investigation with Molecular Dynamics Simulations pp. 395-418
Authors: (Tateki Ishida, Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Japan)
Abstract: Ionic liquids (ILs) have been found to possess a wide potential variety of interesting physical and chemical properties. We consider here the unique properties of ILs, which owe to the specific interionic interaction between ionic species. In particular, we discuss the importance of both the cross-correlation between cation and anion species and the effect of polarization in ILs. Based on recent theoretical studies on ILs employing molecular dynamics simulations, how the collective dynamics through interionic
interactions cause the unique physical and chemical properties of ILs and how electronic polarizability effects modify interionic dynamics are presented. The former includes the investigation of the contribution of ionic motions due to Coulombic interactions to
velocity cross-correlation functions, analyzing the longitudinal and nonlongitudinal motions in ILs, and the study of many-body polarization effects on the cage effect in ILs. The latter discusses the relation between polarizability correlation functions and
interionic interactions, considering the Kerr spectra of ILs. Also, some of the theoretical backgrounds for studying the cross-correlation between ionic species are summarized, and the theoretical and computational procedures for treating polarization effect on ILs
with molecular dynamics simulations are given.