The complexity of combustion is reflected in the challenge of performing in-situ simulations of the combustion process, given the myriad factors that can influence the process and the end products. Variations in reactant species, reactant concentration, temperature, and even the temperature ramping rate at the initiation of a combustion reaction can cause subtle differences in the process. Although traditional reactive FFs have been successful in MD simulations of ordinary combustion systems, the application of quantum chemistry-based AIMD is limited. This limitation arises from the large-scale nature of combustion systems, resulting in substantial computational demands. Despite these challenges, one recent study has managed to utilize GPU-accelerated AIMD for methane pyrolysis, although the computational burden remains considerable .