2020 Virtual AIChE Annual Meeting

Session: Reaction Path Analysis

Chair

Hsi-Wu Wong, University of Massachusetts Lowell

Co-Chair

Presentations

08:00 AM

(653a) Rhodium Single-Atoms Vs. Nanoclusters on Titania for Reverse Water Gas Shift Reaction: A First-Principles Study
Frank Doherty, Bryan Goldsmith

08:15 AM

(653b) Elucidating the Influence of Electric Fields Toward CO2 Activation on YSZ(111)
Nisa Ulumuddin, Jung-Il Yang, Su Ha, Jean-Sabin McEwen

08:30 AM

(653c) Strong Influence of the Nucleophile on the Rate and Selectivity of 1,2-Epoxyoctane Ring-Opening Catalyzed By Tris(pentafluorophenyl)Borane
Charmaine Bennett, Mihir Bhagat, Arjun Raghuraman, Matthew Belowich, SonBinh Nguyen, Linda Broadbelt, Ying Yu, Justin Notestein

08:45 AM

(653d) Leveraging Disparate Experimental and Ab Initio Data to Model the Reaction Network of CO2 Upgrading to C1 Products
Srinivas Rangarajan, Huijie Tian

09:00 AM

(653e) Computational Analysis of Aldol Condensation and Fission Reactions on Solid Acid Catalysts
Peng Bai, Shubham Malviya, Friederike Jentoft, Koushik Ponnuru

09:15 AM

(653f) Automatic Mechanism Generation Using Rmg, Linear Scaling Relationships, and Sensitivity Analyses Applied to the Catalytic Partial Oxidation of Methane
Emily Mazeau, Katrin Blondal, C Franklin Goldsmith, Richard H. West

09:30 AM

(653g) Graph Theory Applied to Plasma Chemical Reaction Engineering
Thomas D Holmes, Rachael Rothman, William B. Zimmerman

09:45 AM

(653h) Temporal Analysis of Products Study of Ethanol Dehydrogenation As a Decisive Reaction Step for Iso-Butanol Production
Joachim Pasel, Johannes Häusler, Dirk Schmitt, Astrid Besmehn, Maria Meledina, Ralf Peters