2020 Virtual AIChE Annual Meeting

Session: Thermodynamics Needs for Chemical Reactions and Catalysis

Chair

Sumnesh Gupta, The Dow Chemical Company

Co-Chair

J Richard Elliott, The University of Akron

Presentations

08:00 AM

(747a) State-of-the-Art in Process Enthalpy and Free Energy Calculations
Aayush Singh, Michael Berger, Michael Molnar, Sumnesh Gupta, Soham Dutta, Brenton Drake, Robert Bellair, David Vickery

08:15 AM

(747b) Calculation of Heat of Reaction and Chemical Equilibrium in Chemical Process Simulations and Need for Physical Properties
Shu Wang, Selim Anavi

08:30 AM

(747d) Computational Considerations in Catalysis: From Regioselectivity to Metal-Ligand Dissociation
Angela Wilson

08:45 AM

(747e) The Use of Modern AB Initio Methods for Evaluation of Formation Enthalpies of Heteroatomic Organic Compounds
Eugene Paulechka, Andrei Kazakov

09:00 AM

(747f) Thermodynamic Studies of Enzyme-Catalyzed Reactions
Robert Goldberg, J Richard Elliott