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

Tianfang Yang (), Linsong Cheng, Zilong Liu, Zhigang Sun, Ronghao Zhou, Huan Wang and Hongbing Luo
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Tianfang Yang: College of Petroleum Engineering, China University of Petroleum, Beijing 102249, 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
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

Energies, 2024, vol. 17, issue 21, 1-16

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.

Keywords: heavy oil; reaction path; combustion reaction kinetics; reaction rate (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2024
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