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Kinetics of Isotope Fractionation

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.

Kinetics

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

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

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

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.