27 Reaction Path Analysis

Sunday, November 3, 2013: 3:30 PM
Continental 9 (Hilton)
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
Email: jpfaendt@uw.edu

Co-chairs:
Preetinder S. Virk
Email: psvirk@mit.edu

Concetta La Marca
Email: Concetta.LaMarca@usa.dupont.com

Linda J. Broadbelt
Email: broadbelt@northwestern.edu

- indicates paper has an Extended Abstract file available on CD.


3:30 PM
(27a) Pyrolysis Kinetics for Small-Molecule Intermediates of Cellulose Pyrolysis
Vikram Seshadri, Patrick J. Fahey, Xinglian Geng and Phillip R. Westmoreland

4:30 PM
(27d) Reactive Flow Simulation Based On Automated Mechanism Generation and On-the-Fly Mechanism Reduction: A Demonstrative Study
Shuliang Zhang, Ioannis P. Androulakis, Marianthi G. Ierapetritou and Linda J. Broadbelt

5:10 PM
(27f) Automated Molecular Level Composition Modeling for Complex Hydrocarbon Mixtures
Zhen Hou, Linzhou Zhang, Triveni Billla, Scott R. Horton and Michael T. Klein
See more of this Group/Topical: Catalysis and Reaction Engineering Division