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Mechanistic and Kinetic Studies of Chemical Reactions

Fundamental understanding of the reaction mechanism and kinetics are essential for system designs and optimization of catalytic chemical processes. A chemical reaction mechanism consists of a series of elementary processes which explains how the overall reaction proceeds. Important parameters in chemical reaction kinetics studies include the chemical reaction rate, thermodynamic effects as well as the effect of various process variables. A key part of our research and development strategy is to combine our computer simulation and molecular modeling (from ab-initio first-principle quantum mechanics to the macroscopic level) to interpret and guide experiments and provide new design principles. The unique features of our mechanistic and kinetic studies include:

- First-principle molecular computations of reaction pathways to determine the structural information, energy profile as well as thermodynamic properties of all stable, intermediated, and transition state configurations.

- Detailed kinetic modeling of a complex reaction network based on the mechanistic understanding and the direct inputs from experimental measurements, to predict effects of various factors, such as entropic and enthalpic changes, on the reaction rates.

- Applying Design of Experiment Methodolgy and Response Surface Methdologies to deal with extremely complex systems within a set of given constraints to optimize dozens, or even hundreds of kinetics parameters, including the stoichiometric concentrations, frequency factors, and activation energy distributions.



1. "Ab Initio Investigation of Ethane Dissociation Using Generalized Transition State Theory"
F. Lorant, F. Behar, W. A. Goddard III, Y, Tang J. of Phys Chem. A, 105: (33) 7896-7904 AUG 23 2001

2. "Methane Generation from Methylated Aromatics: Kinetic Study and Carbon Isotope Modeling"
F. Lorant, F. Behar, M. Vandenbroucke, D. E. McKinney, Y. Tang Energy & Fuels 14: (6) 1143-1155 NOV-DEC 2000

3. "Alkylation of Phenol: A Mechanistic View"
Q. Ma, D. Chakraborty, F. Faglioni, R. P. Muller, W. A. Goddard III, T. Harris, C. Campbell, Y. Tang J. Phys. Chem. (to be submitted)