(227d) Molecular Simulation of Ionic Liquids Confined Between Graphene Sheets: Comparison with Quasi-Elastic Neutron Scattering Experiments

Authors: 
Rouha, M., Vanderbilt University
Wesolowski, D. J., Oak Ridge National Laboratory
Cummings, P. T., Vanderbilt University
Jiang, D., Oak Ridge National Laboratory


Due to their critical roles in electrical energy storage and heterogeneous catalytic systems, we have been studying the structure and dynamics of fluid-solid interfaces ? specifically, the interaction of water, ionic liquids and polar organic solvents with carbon and oxide substrates. In this talk, we report molecular dynamics simulations of two room-temperature ionic liquids ([bmim]+[Tf2N]-and [tmg]+[beti]-) in bulk, at graphene surfaces, and nanoconfined in carbon pores. We compare the results with quasi elastic neutron scattering (QENS) experiments performed at Oak Ridge National Laboratory.