2021 Annual Meeting

Session: Multi-Scale Modeling

Chair

Dixon, A., Worcester Polytechnic Institute

Co-Chairs

Kalaga, S. D. K., City College of New York

Presentations

08:00 AM

(583a) Evaluation of Multi-Scale Models for Ethylene Epoxidation in a Fixed Bed Reactor
Dixon, A.

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.
Wang, X., Schneider, W., Maginn, E., Wang, Y.

08:54 AM

(583e) First-Principles-Informed Kinetic Modelling in Operando Catalysis Studies: CO Oxidation on Metal Nanoparticles
Boje, A., Ström, H., Hellman, A.