This preliminary program is subject to change.

Reaction Path Analysis I


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:
Jim Pfaendtner
Assistant Professor
University of Washington
Chemical Engineering
Seattle, WA 98195
Fax Number: 206-685-0666
Email: jpfaendt@uw.edu

Co-chairs:
Preetinder S. Virk
Massachusetts Institute of Technology
Department of Chemical Engineering
77 Massachusetts Avenue
Cambridge, MA 02139
Email: psvirk@mit.edu

Concetta La Marca
Senior Consultant, Reaction Engineering
DuPont Engineering Research & Technology
1007 Market Street
Wilmington, DE 19898
Email: Concetta.LaMarca@usa.dupont.com


Papers:
Model Generation and Evaluation for the Oxidation of Ketones
Joshua W. Allen, Massachusetts Institute of Technology; William H. Green Jr., Massachusetts Institute of Technology; Connie W. Gao, Massachusetts Institute of Technology
A Hybrid Scheme for Kinetic Mechanism Reduction Based On the On-the-Fly Reduction and Quasi-Steady-State Approximation
Shuliang Zhang, Rutgers, The State University of New Jersey; Ioannis P. Androulakis, Rutgers, The State University of New Jersey; Marianthi G. Ierapetritou, Rutgers, The State University of New Jersey
Estimating Transition State Geometries for Automatic Reaction Mechanism Generation
Pierre L. Bhoorasingh, Northeastern University; Richard H. West, Northeastern University
Automated Reaction Mapping and Mechanism Identification
Eric L. First, Princeton University; Chrysanthos E. Gounaris, Princeton University; Christodoulos A. Floudas, Princeton University
Construction, Analysis, and Modeling of Complex Reaction Networks Using RING
Srinivas Rangarajan, University of Minnesota; Aditya Bhan, University of Minnesota; Prodromos Daoutidis, University of Minnesota
Severe Pyrolyses of Methylated Cyclohexanes, with Graph-Theoretic Interpretations
Preetinder S. Virk, Massachusetts Institute of Technology
Feasible Pathways of HBr Formation
L. T. Fan, Kansas State University; Shahram Shafie, Kansas State University; Botond Bertok, University of Pannonia; Ferenc Friedler, Department of Computer Science, University of Pannonia
See more of this Group/Topical: Catalysis and Reaction Engineering Division