Chemistry: analytical and immunological testing – Geochemical – geological – or geothermal exploration – For petroleum oils or carbonaceous minerals
Reexamination Certificate
2003-04-30
2008-03-18
Gakh, Yelena G. (Department: 1743)
Chemistry: analytical and immunological testing
Geochemical, geological, or geothermal exploration
For petroleum oils or carbonaceous minerals
C702S022000
Reexamination Certificate
active
07344889
ABSTRACT:
A method of predicting the composition of hydrocarbon products of a complex carbonaceous material when exposed to specific time and temperature conditions is disclosed. In one embodiment, the material is characterized to obtain elemental, chemical and structural parameters. A representative chemical structure of the material is constructed based on the characterization information. The representative chemical structure is then stochastically expanded to a molecular ensemble chemical structural model that includes heteroatoms. The chemical structural model is coupled to a compositional yield model and the composition of the material products is determined using kinetic modeling. Methods are provided of constructing a chemical structural model of complex carbonaceous material, of coupling a molecular ensemble of chemical structures to a thermal chemical mechanism, of updating an ensemble of chemical structures during the kinetic modeling to reflect chemical reaction products and of eliminating molecules from the system.
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Bence A. E.
Curry David J.
Freund Howard
Gorbaty Martin L.
Kelemen Simon R.
Exxonmobil Upstream Research Company
Gakh Yelena G.
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