Geology & Geochemistry of Combustible Minerals No. 3-4 (176-177) 2018, 49-62.
Yuri KHOKHA, Oleksandr LYUBCHAK, Myroslava YAKOVENKOInstitute of Geology and Geochemistry of Combustible Minerals of National Academy of Sciences of Ukraine, Lviv, e-mail: firstname.lastname@example.org
Experiments on artificial “maturation” of humic acids, kerogen, model compounds of organic compounds and individual hydrocarbons up to 4000 hours carried out in a wide range of pressures and temperatures were considered. An analysis of trends in the change in the composition of gases over time, which was formed during experiments, was carried out. It is concluded that in the considered experiments the state of thermodynamic equilibrium is not achieved; they only show tendencies in the changes of the solid, liquid and gas phase. A method for simulating artificial maturation of organic compounds in the process of catagenesis, based on the Jaynes formalism, was developed. An equilibrium concentration of gases in contact with a humic substance depending on temperature is calculated. The results of the calculation are in good correspondence with the trends shown by experimental studies.
gas-generation, humic acids, catagenesis, Jaynes formalism, equilibrium thermodynamics.
Behar, F., Roy, S., & Jarvie, D. (2010). Artificial maturation of a Type I kerogen in closed system: Mass balance and modeling. Organic Geochemistry, 41, 1235–1247.
Behar, F., Vandenbroucke, M., & Teermann, S. C. et al. (1995). Experimental simulation of gas generation from coals and a marine kerogen. Chemical Geology, 126, 247–260.
Carrl, A. D., Snape, C. E., & Meredith, W. et al. (2009). The effect of water pressure on hydrocarbon generation reactions: some inferences from laboratory experiments.Petroleum Geoscience, 15, 17–26.
Domini, F. (1991). High pressure pyrolysis of n-hexane, 2,4-dimethylpentane and l-phenyl-butane. Is pressure an important geochemical parameter? Organic Geochemistry, 5 (17), 619–634.
Hasterok, D., & Chapman, D. S. (2011). Heat production and geotherms for the continental lithosphere. Earth and Planetary Science Letters, 307, 59–70.
Helgeson, H., Richard, L., & McKenzie, W. et al. (2009). A chemical and thermodynamic model of oil generation in hydrocarbon source rocks. Geochimica et Cosmochimica Acta, 73 (3), 594–695.
Khokha, Yu., Liubchak, O., & Khramov, V. (2013). Termodynamichna model budovy orhanichnoi rechovyny vuhillia za yoho elementnym skladom. Heolohiia i heokhimiia horiuchykh kopalyn, 1–2 (162–163), 71–78. [in Ukrainian]
Landais, P., Michels, R., & Elie, M. (1994). Are time and temperature the only constraints to the simulation of organic matter maturation? Organic Geochemistry, 22, 617–630.
Lazarov, L., & Angelova, G. (1990). Struktura i reaktsii uglei. Sofiya: Izdatel’stvo Bolgarskoi akademii nauk. [in Russian]
Li, W., Tang, Y., Zhao, Q., & Wei, Q. (2015). Sulfur and nitrogen in the high-sulfur coals of the Late Paleozoic from China. Fuel, 155, 115–121.
Lin, X., Wang, C., & Ideta, K. et al. (2014). Insights into the functional group transformation of a chinese brown coal during slow pyrolysis by combining various experiments. Fuel, 118, 257–264.
Liubchak, O. V., Khokha, Yu. V., & Yakovenko, M. B. (2018). Spivvidnoshennia strukturnykh elementiv vuhlevodnevoi skladovoi arhilitiv skhidnykh Karpat za formalizmom Dzheinsa. Visnyk Kharkivskoho natsionalnoho universytetu imeni V. N. Karazina. Seriia. Heolohiia. Heohrafiia. Ekolohiia, 49, 15–23. [in Ukrainian]
Michels, R., Landais, P., Philp, R. P., & Torkelson, B. E. (1995). Influence of Pressure and the Presence of Water on the Evolution of the Residual Kerogen during Confined, Hydrous, and High-pressure Hydrous Pyrolysis of Woodford Shale.Energy & Fuels, 9, 204–215.
Monthioux, M., Landais, P., & Monin J.-C. (1985). Comparison between natural and artificial maturation series of humic coals from the Mahakam delta, Indonesia. Organic Geochemistry, 4 (8), 275–292.
Pearson, D. B., III. (1981). Experimental simulation of thermal maturation in sedimentary organic matter (Vol. 1 and 2). (Diss., Rice University). Houston. https://scholarship.rice.edu/handle/1911/15638
Planche, H. (1996). Finite time thermodynamics and the quasi-stability of closed-systems of natural hydrocarbon mixtures. Geochimica et Cosmochimica Acta, 22 (60), 4447–4465.
Price, L. C., & Wenger, L. M. (1992). The influence of pressure on petroleum generation and maturation as suggested by aqueous pyrolysis. Organic Geochemistry, 19, 141–159.
Qin, Z., Zhang, H., & Dai, D. et al. (2014). Study on occurrence of sulfur in different group components of Xinyu clean coking coal. Journal of Fuel Chemistry and Technology, 42 (11), 1286–1294.
Rice, J., & MacCarthy, P. (1991). Statistical evaluation of the elemental composition of humic substances. Organic Geochemistry, 5 (17), 635–648.
Stalker, L., Farrimond, P., & Larter, S. (1994). Water as an oxygen source for the production of oxygenated compounds (including CO2 precursors) during kerogen maturation. Organic Geochemistry, 3–5 (22), 477–486.
Stall, D., Vestram, E., & Zinke, G. (1971). Khimicheskaya termodinamika organicheskikh soedinenii. Moskva: Mir. [in Russian]
Tissot, B. P., & Welte, D. H. (1984). Petroleum Formation and Occurrence. Springer-Verlag.
Traibus, M. (1970). Termostatika i termodinamika. Moskva: Energiya. [in Russian]
Tsutsuki, K., & Kuwatsuka, S. (1978). Chemical studies on soil humic acids. Soil Science and Plant Nutrition, 24 (4), 547–560.
Van Krevelen, D., Chermin, H. (1951). Estimation of the free enthalpy (Gibbs free energy) of formation of organic compounds from group contributions. Chemical Engineering Science, 1 (2), 66–80.
Wuu-Liang, H. (1996). Experimental study of vitrinite maturation: effects of temperature, time, pressure, water, and hydrogen index. Organic Geochemistry, 2 (24), 233–241.
Xin H., Wang D., & Qi X. et al. (2014). Structural characteristics of coal functional groups using quantum chemistry for quantification of infrared spectra. Fuel Processing Technology, 118, 287–295.
Yonebayashi, K., & Hattori, T. (1988). Chemical and biological studies on environmental humic acids. Soil Science and Plant Nutrition, 34 (4), 571–584.
Zixiang, W., Yongli, W., & Baoxiang, W. et al. (2017). Hydrocarbon gas generation from pyrolysis of extracts and residues of low maturity solid bitumens from the Sichuan Basin, China. Organic Geochemistry, 103, 51–62.