P-Mo-87 First Principles Dynamics Simulations for Zeolite Catalysis

Monday, June 6, 2011
Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )
Paul Zimmerman, Martin Head-Gordon and Alex T. Bell, Chemical and Biomolecular Engineering and Chemistry, University of California at Berkeley, Berkeley, CA
Zeolite catalysts are widely used in many important petroleum processes, but still require detailed characterization to best exploit their reactivity. We introduce our quantum mechanical/molecular mechanical (QM/MM) simulation strategy to investigate Zeolite reactivity and detail how dynamics simulations can greatly enhance our understanding of elementary catalytic processes in Zeolites.

Extended Abstracts: