(219e) Advancements in Computer Aided Design of Task Specific Ionic Liquids

Mehrkesh, A., University of Colorado Denver
Karunanithi, A. T., University of Colorado Denver

This presentation provides details on recent advancements related to computer-aided ionic liquid design method. In particular, consideration of environmental, ecological and health impacts along with thermophysical properties within the design framework is discussed. The proposed methodology is able to screen a variety of cations, anions and alkyl groups to arrive at optimal ionic liquid structures for a given application. Group contribution methods are used for ionic liquid property prediction while optimization methods are used to screen all possible structure. The designed ionic liquids are not only optimal for the given application but also have reduced environmental burden. The utility of the method is demonstrated through interesting case studies.