2020 Virtual AIChE Annual Meeting

Session: New Developments in Computational Catalysis II: Adsorption and Systems at Non-Ideal Conditions

Chair

Co-Chairs

Matthew Montemore, Tulane University
Alexander V. Mironenko, The University of Chicago

Presentations

08:00 AM

(488a) Grand Canonical Evolutionary Algorithm-Based Approach for Investigating Catalyst Surface Morphology
Pushkar Ghanekar, Jeffrey Greeley, Richard G. Hennig, Venkata Surya Chaitanya Kolluru

08:15 AM

(488b) Including Anharmonicity in Adsorbate Partition Functions and How It Affects Theoretical Parameter Estimates for Desorption of Methanol from a Cu(111) Surface
Katrin Blondal, Khachik Sargsyan, Eric Hermes, C Franklin Goldsmith, Judit Zádor, Habib Najm

08:30 AM

(488c) Free Energy Surface of Nitrogen Dissociation on Ru(0001) from First Principles Molecular Dynamics with Enhanced Sampling Methods
Thomas Ludwig, Elizabeth M. Y. Lee, Juan De Pablo, Jens Norskov

08:45 AM

(488d) Modeling Adsorption Capacity of Ag/SSZ-13 Zeolite: A Bayesian Update from Experiments
Caitlin Horvatits, Eric Walker, Jungkuk Lee, Eleni Kyriakidou

09:00 AM

(488e) Using Algorithmic Differentiation for the Top Down Identification of Intrinsic Kinetic Parameters from Transient Data
Adam Yonge, Matthew Kunz, Rebecca Fushimi, Andrew Medford

09:15 AM

(488f) Bayesian Chemisorption Model for Adsorbate-Specific Tuning of Electrocatalysis
Siwen Wang, Hemanth Pillai, Noushin Omidvar, Hongliang Xin

09:30 AM

(488g) Differentiable Optimization for the Prediction of Ground State Structures in Catalysis
Junwoong Yoon, Zachary Ulissi