448 Computational Catalysis IV: Biomass Chemistry and Chemicals Production


Description:
This session focuses on the use of computational methods such as quantum chemistry, Monte Carlo methods, molecular dynamics and microkinetic modeling in catalysis applications for the production of energy, including the thermochemical and electrochemical conversion of different feedstocks into fuels, and fuel cell catalysis.

Sponsor:
Catalysis and Reaction Engineering Division
Co-Sponsor(s):
Computational Molecular Science and Engineering Forum (21)


Chair:
Samir H. Mushrif
Associate Professor
University of Alberta
Department of Chemical and Materials Engineering
Edmonton, Alberta T6G1H9, AB
Phone Number: 780-492-4872
Email: mushrif@ualberta.ca

Co-Chair:
Giannis Mpourmpakis
Assistant Professor
University of Pittsburgh
Chemical and Petroleum Engineering
Pittsburgh, PA
15261
Email: gmpourmp@pitt.edu


Papers:
448a
Mechanistic Study on C-C Coupling of Acetaldehyde on Partially Reduced CeO2-X(111)
Chuanlin Zhao, Louisiana State University; Ye Xu, Louisiana State University
448b
Transition Metal Oxides As Catalysts in the Diels-Alder Reaction between Furan and Methyl Acrylate
Taha Salavati-fard, University of Delaware; Efterpi Vasiliadou, University of Delaware; Glen Jenness, Catalysis Center for Energy Innovation (CCEI); Stavros Caratzoulas, University of Delaware; Raul F. Lobo, University of Delaware; Douglas J. Doren, University of Delaware
448c
Design of Solvent Composition for Acid-Catalyzed Reactions of Biomass-Derived Oxygenates Using Molecular Simulation-Derived Observables
Alex Chew, University of Wisconsin; Theodore Walker, University of Wisconsin - Madison; Huixiang Li, Dalian Institute of Chemical Physics; Benginur Demir, University of Wisconsin-Madison; Z.Conrad Zhang, Dalian Institute of Chemical Physics; George W. Huber, University of Wisconsin-Madison; James Dumesic, University of Wisconsin-Madison; Reid C. Van Lehn, University of Wisconsin-Madison
448d
Catalytic Hydrogenation of Carbon Monoxide to Formaldehyde in Functionalized Metal Organic Frameworks: An Investigation of Pathway and Uncertainty
Lin Li, University of Pittsburgh; Sen Zhang, University of Pittsburgh; J. Karl Johnson, University of Pittsburgh
448e
Theoretical Insights into Catalytic Upgrading of Ethanol over 2D MFI Zeolite
Simuck F. Yuk, Pacific Northwest National Laboratory; Junyan Zhang, University of Maryland; Mal-Soon Lee, Pacific Northwest National Laboratory; Sneha A. Akhade, Pacific Northwest National Laboratory; Zhenglong Li, Oak Ridge National Laboratory; Vassiliki-Alexandra Glezakou, Pacific Northwest National Laboratory; Roger Rousseau, Pacific Northwest National Laboratory; Asanga B. Padmaperuma, Pacific Northwest National Laboratory
448f
Multicomponent Catalysis: Directing Reaction Pathways for Hydrodeoxygenation of Furfuryl Alcohol at Pd/TiO2 Interfaces
Shyam Deo, Pennsylvania State University; Michael J. Janik, The Pennsylvania State University; J. Will Medlin, University of Colorado Boulder; Eranda Nikolla, Wayne State University
448g
A DFT Study of the Support Effect on Hydrodeoxygenation Reaction
Dan Huang, Oregon State University; Matthew Young Coblyn, Oregon State University; Bavornpon Jansang, PTT Public Company Limited; Nichaporn Sirimungkalakul, PTT Public Company Limited; Thana Sornchamni, PTT Public Company Limited; Goran N. Jovanovic, Oregon State University; Liney Arnadottir, Oregon State University
448h
Homogeneous Catalysis of Ketene Production By Triethylphosphate
Charles J. McGill, North Carolina State University; Sara Jo Taylor, North Carolina State University; Phillip R. Westmoreland, North Carolina State University
Abstract Submissions Closed
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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