747 Thermodynamics Needs for Chemical Reactions and Catalysis

Friday, November 20, 2020: 8:00 AM - 9:00 AM
Thermodynamics and Transport Properties (01A) (PreRecorded+)

Description:
This session brings together experts from industry and academia for a discussion on the thermodynamics needs of chemical industry. Particular topics of interest are gaps in thermodynamic data and modeling as well as methods for property calculation. Presentations by participants from industry are especially encouraged.

Sponsor:
Thermodynamics and Transport Properties
Co-Sponsor(s):
Catalysis and Reaction Engineering Division (20)
Chair:
Sumnesh Gupta Email: SKGupta@dow.com
Co-Chair:
J Richard Elliott Email: elliot1@uakron.edu


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


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


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


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


(747f) Thermodynamic Studies of Enzyme-Catalyzed Reactions
Robert Goldberg and J Richard Elliott
See more of this Group/Topical: Engineering Sciences and Fundamentals
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