O-Th-408-13 Exploring New Frontiers in Modeling Complex Zeolite-Catalyzed Reactions Using Advanced Molecular Dynamics Techniques

Thursday, June 18, 2015: 2:30 PM
408-410 (Lawrence Convention Center)
Kristof De Wispelaere1, Bernd Ensing2, An Ghysels1, Evert Jan Meijer2 and Veronique Van Speybroeck1, (1)Ghent University, Belgium, (2)University of Amsterdam, Netherlands.
We show the potential of advanced molecular dynamics techniques to obtain insight into the complex MTO process by thoroughly studying proton mobility and mapping free energy surfaces of reaction steps at high temperature. The applied methodology can be used to unravel any complex zeolitic process at the nanometer scale level.

Extended Abstracts:

See more of: Kinetics and reaction environments
See more of: Catalyst Modelling and Simulation
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