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First Principles Kinetic Modeling in Catalysis

Connecting Molecular Modeling with Engineering

Learn how to connect molecular modeling with real process conditions by bridging the gap between the atomistic and macroscopic/engineering levels. During this webinar, an expert in the field, Professor Matthew Neurock described how Molecular Modeling can be connected with the engineering scale with Kinetic Monte Carlo. The basics of the method and important industrial examples related to catalytic processing were provided, illustrating its potential.

About the Presenter- Professor Matthew Neurock (University of Virginia)

Matthew Neurock is the Alice M. and Guy A. Wilson Professor of Chemical Engineering and Professor of Chemistry at the University of Virginia . His research is focused on using ab initio methods together with stochastic kinetic simulations to model the atomic features and molecular phenomena that govern catalysis and materials processing. His group has developed a suite of tools that make possible to tie tunable atomic structural and compositional levers to material properties, overall process chemistry, and device performance.

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