Predicting the Properties of Ionic Liquids from a Polarizable Force Field in Molecular Dynamics Simulations
Oleg Borodin at the Army Research Laboratory has developed and validated a polarizable force field for a wide class of ionic liquids (ILs), which are being explored as additives to lithium-battery electrolytes for improved stability. The developed force field for a wide range of anions shown in Figure 1 will serve as a starting point for molecular dynamics simulations (MD) of liquid electrolytes doped with variety of conventional and novel lithium salts. This force field, when used in MD simulations, is a tool for predicting thermodynamic and transport properties of conceptual ILs and IL-solvent mixtures and may shed light on structure-property relationships. Using predictions of promising properties to direct materials design can accelerate the development of ILs suitable for battery applications.