Chemical Dynamics of Hydrocarbon Mobility and Reactivity in Zeolites

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In this project in the Physical Chemistry Program of the Chemistry Division, Scott Auerbach of the Department of Chemistry of the University of Massachusetts-Amherst will model the microscopic dynamical processes that control hydrocarbon mobility and reactivity in X- and Y-zeolites. Specifically benzene hopping, diffusion and reorientation rates will be calculated for different substituted zeolites. The proton transfer rates between the oxygens and adsorbed butene in acidic zeolites will be simulated. The proton dynamics calculations will help understanding the mechanism of formation of hydrocarbons, which may suggest ways to improve the performance of these materials. The aim is to develop better understanding for the fundamental processes involved in the production of hydrocarbons in zeolites. This is of importance in the production of hydrocarbons from non-traditional sources.