47 Reaction Path Analysis


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:
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

Co-Chair:
Preetinder S. Virk
Massachusetts Institute of Technology
Department of Chemical Engineering
Room 66-157
Cambridge, MA
02139
Email: psvirk@mit.edu


Papers:
47a
Magnetic Imaging to Model Olefin Product Yields from High Severity Naphtha Cracking
Preetinder S. Virk, Massachusetts Institute of Technology
47b
Reaction Coupling of Propane Dehydrogenation and Nitrobenzene Hydrogenation
Peng Yu, University of Massachusetts Lowell; Hsi-Wu Wong, University of Massachusetts Lowell
47c
Tuning Solid Catalysts to Control Regioselectivity in Cross-Aldol Condensations with Unsymmetrical Ketones
Koushik Ponnuru, University of Massachusetts; Jinesh Manayil, Aston University; Hong Je Cho, University of Massachusetts; Wei Fan, University of Massachusetts; Karen Wilson, Aston University; Friederike C. Jentoft, University of Massachusetts
47d
Microkinetic Analysis of Ethylene Hydrogenation on Pd-Based Catalysts: Effect of Subsurface Hydrogen on Mechanism and Rate Control
Gamze Gumuslu-Gur, Istanbul Technical University; James B. Miller, Carnegie Mellon University; Andrew J. Gellman, Carnegie Mellon University
47e
Importance of Explicit Solvent Molecule Inclusion in Predicting Electrolyte Reduction Kinetics in Lithium Ion Batteries
Mathew J. Boyer, The University of Texas at Austin; Gyeong S. Hwang, The University of Texas at Austin
47f
Software Tools for Developing Molecular-Level Kinetic Models of Large, Complex Chemical Systems
Pratyush Agarwal, University of Delaware; Juan Lucio-Vega, University of Delaware; Michael T. Klein, University of Delaware
Abstract Submissions Closed
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