465519 Molecular Simulation for Adsorption-Based Separation of Bio-Renewable Chemicals

Tuesday, November 15, 2016: 9:50 AM
Cyril Magnin II (Parc 55 San Francisco)
Robert F. DeJaco1, Bahman Elyassi1, Michael Tsapatsis1 and J. Ilja Siepmann2,3, (1)Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN, (2)Department of Chemistry, University of Minnesota, Minneapolis, MN, (3)Department of Chemical Engineering & Materials Science, University of Minnesota, Minneapolis, MN

Renewable chemicals produced from biomass are typically obtained in dilute solutions and possess low volatilities and thermal instabilities. As a result, separation of these compounds from solution by adsorption is an attractive, low energy alternative to distillation. Unfortunately, these separations involve complex sorbate molecules with multiple functional groups from solution (often water) that lead to failure of models designed for adsorption of gases. Herein, we show how molecular simulation fills the necessary gap in understanding multicomponent adsorption of bio-renewable chemicals on all-silica zeolites. Through high-throughput screening simulations and rigorous Gibbs ensemble simulations from solution phase, we identify advantageous all-silica zeolites for several separations.

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See more of this Session: Molecular Simulation of Adsorption I
See more of this Group/Topical: Separations Division