«Onshore and offshore oil and gas well construction»

Quantum-chemical modeling of the interaction of carbonate and terrigenous reservoirs basic rocks with acids

UDC: 622.276+544.032.4
DOI: -

Authors:

¹ Ukhta State Technical University, Ukhta, Russia

Keywords: quantum-chemical modeling, acid treatments, hydrochloric acid, density functional method

Annotation:

The authors of the article used quantum chemical modeling to determine the reactions thermodynamic parameters of the interaction between the main rocks of carbonate and terrigenous reservoirs with acids. The results of the quantum chemical modeling process of the interaction of such rock components as CaO, Fe2O3, CaSO4, CaCO3, FeCO3, TiO2, SiO2 with fluohydric, hydrochloric and nitric acid are presented in the experimental part of the article. The participation of complexes and clusters of these compounds in these reactions suggests the occurrence of complex multi-stage processes through various mechanisms. Processing the results of thermodynamic parameters makes it possible to assess the probability of reactions occurring in the formation of soluble and insoluble products of the formation rocks reaction with acids, to make a forecast regarding further reactions and formation of new reaction products that complicate the formation treatment process as well as to assess the probability of stage-by-stage of the formation treatment by different acids. The possibility of the processes described above occurring under conditions close to those ones in the fields was considered. Thermodynamic parameters were determined by the DFT B3LYP/6–311++G(2d,2р) quantum-chemical method The structures of all complexes of the reaction products of these components with acids have been revealed.

Bibliography:

1. Podbor osnovy kislotnogo sostava prolongirovannogo deystviya dlya terrigennykh kollektorov s povyshennym soderzhaniem karbonatnykh mineralov v usloviyakh vysokikh plastovykh temperatur / N.A. Karpunin, A.A. Ryazanov, P.V. Roshchin [i dr.] // Vestn. Evraziyskoy nauki. – 2018. – T. 10, № 5. – S. 78.
2. Zinov'ev A.M., Karpunin N.A. Osobennosti kislotnykh obrabotok v usloviyakh vysokotemperaturnykh kollektorov // Vestn. Evraziyskoy nauki. – 2018. – T. 10, № 6. – S. 77.
3. Ignatov S.K. Kvantovo-khimicheskoe modelirovanie molekulyarnoy struktury, fiziko-khimicheskikh svoystv i reaktsionnoy sposobnosti: v 2 ch. Ch. 1. Obzor sovremennykh metodov elektronnoy struktury i teorii funktsionala plotnosti. – N. Novgorod: Nizhegorod. gos. un-t im. N.I. Lobachevskogo, 2006. – 82 s.
4. Zasovskaya M.A., Yashin L.V., Galdina M.V. Termodinamicheskie parametry protsessov vzaimodeystviya gazovykh vybrosov s parami vody na neftyanykh mestorozhdeniyakh // Bashkirskiy khim. zhurn. – 2021. – T. 28, № 3. – S. 81–85. – DOI: 10.17122/bcj-2021-3-81-85
5. Zasovskaya M.A. Kvantovo-khimicheskoe modelirovanie obrazovaniya gidratov v magistral'nykh gazoprovodakh i tekhnologicheskikh truboprovodakh // Gazovaya prom-st'. – 2022. – № S1(829). – S. 80–85.
6. Zasovskaya M.A., Yashin L.V. Kvantovo-khimicheskoe modelirovanie protsessov, imeyushchikh mesto pri utechke i szhiganii poputnogo neftyanogo gaza na neftyanykh mestorozhdeniyakh // Bashkirskiy khim. zhurn. – 2020. – T. 27, № 4. – S. 26–30. – DOI: 10.17122/bcj-2020-4-26-30
7. Gaussian 03 / M.J. Frisch, G.W. Trucks, H.B. Schlegel [et al.]. – Pittsburgh, PA: Gaussian Inc., 2003.