(682g) Molecular Simulation Studies Probing Transport and Adsorption of C8 Aromatics through MFI Nanosheet Membranes

Thyagarajan, R. - Presenter, Department of Chemistry and Chemical Theory Center, University of Minnesota
Fetisov, E., University of Minnesota
DeJaco, R. F., University of Minnesota
Bai, P., University of Minnesota
Tsapatsis, M., University of Minnesota
Siepmann, J., University of Minnesota-Twin Cities
This work focuses on the separation of mixture of C8 aromatic compounds using MFI-type zeolite membrane. The model membrane system comprises of the 5nm-thick zeolite nanosheet with periodic replications in the a and c directions. The free surfaces normal to the b direction are saturated with silanol groups. We have utilized both first principles and force-field-based molecular dynamics (MD) simulations to understand the diffusion barriers for transport across the zeolite channels. We use an ensemble of framework structures obtained from MD simulations to generate adsorption isotherms for mixtures containing the C8 molecules using Gibbs Ensemble Monte Carlo simulations. We report the adsorption and transport selectivities of p-xylene to other aromatics in the mixture and compare them with experimental observations.