Comparison of calculated equilibrium mixtures of alkylnaphthalenes and alkylphenanthrenes with experimental and sedimentary data; the importance of entropy calculations

Evaluation of the relative stabilities of tetramethylnaphthalenes and dimethylphenanthrenes by means of molecular mechanics calculations allows one to predict the equilibrium mixture compositions for these groups of compounds. These equilibrium compositions have been calculated at various temperatur...

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Bibliographic Details
Published in:Organic geochemistry 1997-02, Vol.26 (3), p.275-280
Main Authors: van Duin, Adri C.T., Baas, Jan M.A., van de Graaf, Bastiaan, de Leeuw, Jan W., Bastow, Trevor P., Alexander, Robert
Format: Article
Language:English
Subjects:
alkylnaphthalenes
alkylphenanthrenes
Applied sciences
Crude oil, natural gas and petroleum products
Earth sciences
Earth, ocean, space
Energy
entropy
Exact sciences and technology
Fuels
Geology and geochemistry. Geological and geochemical prospecting. Petroliferous series
Hydrocarbons
molecular mechanics
Prospecting and exploration
Prospecting and production of crude oil, natural gas, oil shales and tar sands
Sedimentary rocks
thermodynamic stability
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Summary:Evaluation of the relative stabilities of tetramethylnaphthalenes and dimethylphenanthrenes by means of molecular mechanics calculations allows one to predict the equilibrium mixture compositions for these groups of compounds. These equilibrium compositions have been calculated at various temperatures with and without taking into account the entropy of the compounds. Comparison with experimental observations, and sedimentary data, showed that when entropy is taken into account in the calculations, agreement between the experimental and sedimentary data is much improved. A distinct temperature dependence of the equilibrium composition is predicted for the tetramethylnaphthalenes, indicating the potential of this group of compounds for burial temperature evaluations.
ISSN:0146-6380
1873-5290
DOI:10.1016/S0146-6380(97)00013-2