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| Kinetics
of Isotope Fractionation |
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Kinetics of
Isotope Fractionation (KIF)
is an extremely important
issue in oil exploration.
Based on the KIF of individually
species, one can determine
the origin of natural gases,
maturity of gas, gas migration,
and the most important gas
accumulation.
Our research is focused
on both carbon and hydrogen
isotope fractionation of
individual hydrocarbons
ranging from C1 to C30 molecules.
In particular, we seek to
understand the entropy and
enthalpy changes of cracking
reaction for isotope labeled
and un-labeled hydrocarbons.
Transition-state theory
using advance quantum chemistry
calculations is the most
important tool in this study.
Typically we use density
function theory for the
transition state and the
potential energy surface
calculations.
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| Selected Papers
and Presentations |
| Lorant F, Behar
F, Goddard WA, Tang Y.
"Ab initio investigation of
ethane dissociation using
generalized transition state
theory", JOURNAL OF PHYSICAL
CHEMISTRY A, 105: (33) 7896-7904
AUG 23 2001 |
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Lorant F, Behar F, Vandenbroucke
M, McKinney DE, Tang
Y "Methane generation
from methylated aromatics:
Kinetic study and carbon
isotope modeling", ENERGY
& FUELS 14: (6) 1143-1155
NOV-DEC 2000
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| Tang Y,
Perry JK, Jenden PD, Schoell
M "Mathematical modeling of
stable carbon isotope ratios
in natural gases" GEOCHIMICA
ET COSMOCHIMICA ACTA 64: (15)
2673-2687 AUG 2000 |
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| Yongchun Tang,
Yongsong Huang, Geoffrey S.
Ellis, et al "A kinetic model
for thermally-induced hydrogen
and carbon isotope fractionation
of individual n-alkanes in
crude oil", GEOCHIMICA ET
COSMOCHIMICA ACTA, 2005, in
press. |
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