Computational Study of Structure, Dynamics and Spectroscopy of Ionic Liquids

Monday, 6 October 2014: 11:20
Expo Center, 1st Floor, Universal 3 (Moon Palace Resort)
H. J. Kim, N. Dhumal (Carnegie Mellon University), Y. Shim (Samsung Advanced Institute of Technology), and H. Kim (Carnegie Mellon University)
In this presentation, we will give highlights of our recent computational study of time-resolved fluorescence, dielectric loss and IR spectroscopy of imidazolium-based ionic liquids and their temperature dependence. Their key spectroscopic features and dielectric behaviors are analyzed and related to ionic liquid structure and dynamics to obtain molecular-level insights. Comparison is made with conventional polar solvents, such as acetonitrile, to illustrate the features that are unique to ionic liquids.  Also a brief contact is made with available experimental results.