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Reaction Molecular Dynamics Study of Combustion Mechanism in Heavy Oil Thermal Recovery

Author

Listed:
  • Tianfang Yang

    (College of Petroleum Engineering, China University of Petroleum, Beijing 102249, China
    College of Arts and Sciences, China University of Petroleum, Karamay 834000, China)

  • Linsong Cheng

    (College of Petroleum Engineering, China University of Petroleum, Beijing 102249, China)

  • Zilong Liu

    (College of Science, China University of Petroleum, Beijing 102249, China
    Beijing Key Laboratory of Optical Detection Technology for Oil and Gas, Basic Research Center for Energy Interdisciplinary, Beijing 102249, China)

  • Zhigang Sun

    (College of Arts and Sciences, China University of Petroleum, Karamay 834000, China)

  • Ronghao Zhou

    (College of Arts and Sciences, China University of Petroleum, Karamay 834000, China)

  • Huan Wang

    (College of Science, China University of Petroleum, Beijing 102249, China)

  • Hongbing Luo

    (Geological Research Institute, CNPC Xibu Drilling Engineering Co., Ltd., Karamay 834000, China)

Abstract

The organic material present at the same depth as the oil in the reservoirs has the potential for conversion, as indicated by analyses conducted before and after heavy oil combustion. Therefore, in this study, we examined the oxidation and pyrolysis reaction pathways of hydrocarbons, specifically benzaldehyde (C 7 H 6 O) and naphthalene (C 10 H 8 ), before and after combustion using molecular dynamics simulations. The results showed that the primary products formed under various temperature conditions included H 2 O, HO 2 , CO, and CO 2 . We determined the number of molecules, such as HO and H, as well as their temperature variations, and found that the activating group functions as an electron donor, while the inactivating group serves as an electron acceptor. The oxidation and pyrolysis reactions of naphthalene and the synthesis pathway of benzaldehyde were also explored. C-C dissociation in the early stages of combustion and the process of C-C bond synthesis in the later stages of the reactions were investigated through dynamic simulations at different temperatures, 3000 K, 3500 K, and 4000 K, with a particular focus on the reaction network at 4000 K. The application of the molecular reaction dynamics method to heavy oil combustion research was the primary objective of this work. This study aims to provide a novel approach to investigating hydrocarbon conversion at high temperatures and offer recommendations for enhanced oil recovery.

Suggested Citation

  • Tianfang Yang & Linsong Cheng & Zilong Liu & Zhigang Sun & Ronghao Zhou & Huan Wang & Hongbing Luo, 2024. "Reaction Molecular Dynamics Study of Combustion Mechanism in Heavy Oil Thermal Recovery," Energies, MDPI, vol. 17(21), pages 1-16, October.
    • Handle: RePEc:gam:jeners:v:17:y:2024:i:21:p:5290-:d:1505764
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    References listed on IDEAS

    as
    1. Yang, Min & Liu, Yishan & Lu, Ning & Chai, Maojie & Wang, Sen & Feng, Qihong & Chen, Zhangxin, 2023. "Integration of ramped temperature oxidation and combustion tube tests for kinetic modeling of heavy oil in-Situ combustion," Energy, Elsevier, vol. 274(C).
    2. Zhang, Xu & Guo, Wei & Pan, Junfan & Zhu, Chaofan & Deng, Sunhua, 2024. "In-situ pyrolysis of oil shale in pressured semi-closed system: Insights into products characteristics and pyrolysis mechanism," Energy, Elsevier, vol. 286(C).
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