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

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

Authors 

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