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

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.