Oxy-Fuel Combustion Mechanism of Fushun Oil Shale Kerogen: A ReaxFF Molecular Dynamics Study

To elucidate the combustion behavior and molecular-scale reaction mechanisms of Fushun oil shale kerogen under oxy-fuel atmospheres, ReaxFF molecular dynamics simulations were performed based on a previously constructed kerogen model. Five reaction systems were established: 21% O₂/79% N₂, 21% O₂/79% CO₂, 35% O₂/65% CO₂, 55% O₂/45% CO₂, and 75% O₂/25% CO₂. Under programmed heating, the evolution of chemical bonds, gaseous products, char, tar and gas transformation, and system potential energy was systematically analyzed. The results show that, at the same O₂ concentration, CO₂ delays low-temperature oxidation, shifting C–C and C–H bond cleavage and O₂ consumption to higher temperatures. At elevated temperatures, however, CO₂-related pathways promote carbon skeleton fragmentation and CO formation. Increasing O₂ concentration from 21% to 75% advances O₂ participation and H₂O formation, suppresses low-temperature CO accumulation, accelerates char consumption, and drives the system toward complete oxidation dominated by small-molecule gases. Potential energy analysis further indicates that higher O₂ concentrations advance the intense exothermic oxidation stage. A four-stage oxy-fuel combustion mechanism is proposed, providing molecular-level insight into the coupled effects of CO₂ and O₂ concentration.