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| Mechanistic
and Kinetic Studies of Chemical
Reactions |
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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:
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- 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.
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Calculated
Energy Diagram of
the Phenol
Alkylation Mechanism
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Kinetic
Fitting of the Reaction
Network of
the Phenol Alkylation
Kinetics
(Dotted points are
experimental data)
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RELATED PUBLICATIONS
AND PRESENTATIONS:
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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 |
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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
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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)
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| Chem Reactions
Science PJS 7Jan2005 |
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