493411 [Invited Talk] Predictive Modeling of Adsorption and Reaction Equilibria in Nanoporous Materials

J. Ilja Siepmann1, Evgenii Fetisov1, Mansi S. Shah2 and Michael Tsapatsis3, (1)Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN, (2)Department of Chemical Engineering & Materials Science, University of Minnesota, Minneapolis, MN, (3)Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN

Force-field-based and first principles Monte Carlo simulations are used to explore (a) the adsorption of complex mixtures in microporous and hierarchical zeolites (including multicomponent sour gas mixtures and aqueous solutions of alcohols and biorefinery compounds), (b) the adsorption of gas molecules in metal-organic frameworks with undercoordinated metal sites, and (c) the influence of nanoscale confinement and preferential adsorption sites on reaction equilibria. The talk will highlight simulation methodologies and microscopic-level origins of the observed thermodynamic behavior.

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See more of this Session: Thermodynamics at the Nanoscale
See more of this Group/Topical: Engineering Sciences and Fundamentals