The department’s ongoing research in this area focuses on the development of computational models for functional ionic liquid design. Room temperature Ionic Liquids (RTILs) are molten salts that exist as liquids at relatively low temperatures and have unique properties. Ionic liquids exhibit a wide range of solubilities, miscibility and electrochemical window. They also have high thermal stability and wider liquid ranges in comparison to molecular solvents. Functionally, ionic liquids can be tuned to impart specific desired
properties by switching anions /cations or by incorporating functionalities into the cations/anions. Due to their tunable nature, these molten salts have the potential to be used as green solvents for a variety of applications such as CO2 capture and sequestration, petrochemical separations, energetic materials, thermal storage, electrolytes, biomass pretreatment, microfluidics and biosensor. Task specific ionic liquids can be designed for a particular application by appropriate selection/modification of the cation, the anion, and/or the alkyl chains attached to the cation skeleton (it is estimated that approximately 1014 ionic liquids combinations can be formed). We focus on the development of computer-aided ionic liquid design (CAILD) techniques that integrate complex optimization algorithms and structure-property models to design novel ionic liquids having unique functional properties.