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Proceedings
2021 Annual Meeting
Catalysis and Reaction Engineering Division
Multi-Scale Modeling
2021 Annual Meeting
Session: Multi-Scale Modeling
Chair
Anthony Dixon
, Worcester Polytechnic Institute
Co-Chairs
Sankar Dinesh Kumar Kalaga
, City College of New York
Andrew Adamczyk
Presentations
08:00 AM
(583a) Evaluation of Multi-Scale Models for Ethylene Epoxidation in a Fixed Bed Reactor
Anthony Dixon
08:18 AM
(583b) Combining Ab Initio and Classical Molecular Dynamics Simulations to Predict the Implication of Charged Osdas on of Al Siting Preferences in CHA.
Xiaoyu Wang, William Schneider, Edward Maginn, Yujia Wang
08:54 AM
(583e) First-Principles-Informed Kinetic Modelling in Operando Catalysis Studies: CO Oxidation on Metal Nanoparticles
Astrid Boje, Henrik Ström, Anders Hellman
