Ab Initio Molecular Dynamics Simulations of Ionic Liquids

Abstract

Room temperature ionic liquids are solvents comprised of molecular cations and anions. The negligible vapor pressure of these solvents coupled with the ability to design an ionic liquid by forming different combinations of cations and anions has been the main drivers for the attention they are receiving in academia and industry alike. Given the large number of possible ionic liquids, molecular simulation and computational chemistry-based methods have been applied to calculate electronic, thermophysical, and phase-equilibria properties of ionic liquids. In this chapter, our focus is on the ab initio molecular dynamics simulations to demonstrate ionic liquid phenomena that are difficult to capture with force field-based approaches by providing several examples.