Molecular simulation of ionic liquids: current status and future opportunities

Abstract

Ionic liquids are salts that are liquid near ambient conditions. Interest in these unusual compounds has exploded in the last decade, both at the academic and commercial level. Molecular simulations based on classical potentials have played an important role in helping researchers understand how condensed phase properties of these materials are linked to chemical structure and composition. Simulations have also predicted many properties and unexpected phenomena that have subsequently been confirmed experimentally. The beneficial impact molecular simulations have had on this field is due in large part to excellent timing. Just when computing power and simulation methods matured to the point where complex fluids could be studied in great detail, a new class of materials virtually unknown to experimentalists came on the scene and demanded attention. This topical review explores some of the history of ionic liquid molecular simulations, and then gives examples of the recent use of molecular dynamics and Monte Carlo simulation in understanding the structure of ionic liquids, the sorption of small molecules in ionic liquids, the nature of ionic liquids in the vapor phase and the dynamics of ionic liquids. This review concludes with a discussion of some of the outstanding problems facing the ionic liquid modeling community and how condensed phase molecular simulation experts not presently working on ionic liquids might help advance the field.