Reaction Path Analysis II

Wednesday, October 19, 2011: 12:30 PM
200 B (Minneapolis Convention Center)

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:
Linda J. Broadbelt
Email: broadbelt@northwestern.edu

Co-Chair:
Jennifer Wilcox
Email: wilcoxj@stanford.edu

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


File available
12:30 PM
(551a) Automatic Reaction Mechanism Generation with Group Additive Kinetics
Richard H. West, Joshua W. Allen and William H. Green


12:50 PM
(551b) Automation of Composition Modeling for Complex Petroleum Hydrocarbons by Homologous Series
Zhen Hou, Steven P. Pyl, Craig Bennett, Brian Moreno and Michael T. Klein


1:10 PM
(551c) Rule-Based Network Analysis of Complex Reaction Systems In Biomass Conversion
Srinivas Rangarajan, Aditya Bhan and Prodromos Daoutidis

File available
1:30 PM



2:10 PM
(551f) Efficient Location of Transition State Structures Via the Freezing String Method
Paul M. Zimmerman, Andrew Behn, Martin Head-Gordon and Alexis T. Bell


2:30 PM
See more of this Group/Topical: Catalysis and Reaction Engineering Division