237 Reaction Path Analysis II


Description:
Chemical conversion processes are controlled by the underlying reaction pathways. These paths are the foundation for reliable reaction and reactor engineering models which are invaluable in traditional design and optimization. In addition, they provide a starting basis for molecular and catalyst design. The ability to elucidate molecular and mechanistic reaction paths has been enhanced by developments in experimental and theoretical tools which allow the identity of molecular reactants, products, short-lived intermediates and active surface/reactant sites to be probed. Papers aimed at elucidating pathways, discerning the mechanism by which they occur, and advancing their utility in reaction and molecular design are invited. Papers from a broad range of technologically relevant areas including catalysis, hydrocarbon upgrading, combustion, hazardous waste removal, atmospheric chemistry, semiconductor material fabrication and biochemical conversion are sought. We will strive for a balance between experiment and theory, industry and university, and traditional and emerging technologies.

Sponsor:
Catalysis and Reaction Engineering Division


Chair:
Preetinder S. Virk
Mass. Institute of Technology
Room 66-157
Cambridge, MA
02139
Email: psvirk@mit.edu

Co-chairs:
Michael T. Klein
Director, University of Delaware Energy Institute Dan Rich Chair of Energy
University of Delaware
Chemical and Biomolecular Engineering
Newark, DE
Phone Number: 8657766093
Email: mtk@udel.edu

Amrit Jalan
ExxonMobil Research and Engineering Company

Email: amrit.jalan@exxonmobil.com

Andrew J. Adamczyk
Air Products and Chemicals / Versum Materials

18195
Email: andrew.j.adamczyk@gmail.com


Papers:
237a
Mechanism and Kinetics of Direct Acylation of Furanic and Phenolic Species with Carboxylic Acids
Abhishek Gumidyala, University of Oklahoma; Bin Wang, University of Oklahoma; Steven Crossley, University of Oklahoma
237b
Approaches and Software Tools for the Development of Molecular-Level Kinetic Mega Models
Juan Lucio-Vega, University of Delaware; Michael T. Klein, University of Delaware
237c
First Principles Insights into the Selective Conversion of Glycerol to 1,3-Propanediol: The Synergistic Effect of Metal and Metal Oxide
Jithin John Varghese, Nanyang Technological University, Singapore (NTU); Liwei Cao, University of Cambridge; Alexei Lapkin, University of Cambridge; Yanhui Yang, Nanyang Technological University; Samir H. Mushrif, Nanyang Technological University
582ax
Analyzing Reaction Networks and Pathway Kinetics Via Metadynamics Simulations
Christopher Fu, University of Washington; Jim Pfaendtner, University of Washington
237e
Reaction Network and Mechanistic Assessment of Acrolein Oxidation on an Industrial Oxide Catalyst
Jacob Miller, University of Minnesota; Aditya Bhan, University of Minnesota
237f
The Mechanism of Isobutylene Polymerization: New Insight into Proton-Catalyzed Polymerizations
Minh Nguyen Vo, University of Pittsburgh; Yasemin Basdogan, University of Pittsburgh; Bridget Derksen, University of Pittsburgh; John A. Keith, University of Pittsburgh; Nico Proust, Lubrizol Corp.; G. Adam Cox, Lubrizol Corp.; Cliff Kowall, Lubrizol Corp.; J. Karl Johnson, University of Pittsburgh
237g
Unifying Mechanistic Analysis of the Primary Factors Controlling Selectivity in Fructose Dehydration By Acid Catalysts
Glen Svenningsen Jr., University of California; Rajeev Kumar, University of California, Riverside; Charles Wyman, University of California Riverside; Phillip Christopher, University of California, Riverside
237h
Reaction Coupling of Nitrobenzene Hydrogenation with Ethylbenzene Dehydrogenation: Reaction Pathways and Kinetics
Peng Yu, University of Massachusetts Lowell; Hsi-Wu Wong, University of Massachusetts Lowell
Abstract Submissions Closed
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