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

The organic material present at the same depth in the reservoir has the potential for conversion, as indicated by analyses conducted before and after combustion in the development of heavy oil. This paper examines the oxidation and pyrolysis reaction pathways of hydrocarbons, specifically benzaldehyde (C7H6O) and naphthalene (C10H8), before and after combustion using molecular dynamics simulations. The primary products formed under various temperature conditions include H2O, HO2, CO, and CO2. The discussion includes the number of molecules, such as HO and H, as well as their temperature variations. 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 are also explored. The C-C dissociation pathway in the early stages of combustion and the process of C-C bond synthesis in the later stages of the reactions are 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 is the primary objective of this work. This study aims to provide a novel approach to investigating hydrocarbon conversion at high temperatures and offers recommendations for enhanced oil recovery.