Mechanisms of CO and CO2 Production during the Low-Temperature Oxidation of Coal: Molecular Simulations and Experimental Research

The spontaneous combustion of coal caused by oxidation often leads to catastrophic fires. However, the understanding of oxidized carbon gas as a predictor of coal's spontaneous combustion is still in its infancy. To better study the characteristics of CO2 and CO generation during low-temperature coal oxidation, the chemical reactions and activation energies during the formation of oxidized carbon gases within coal molecules were investigated using the molecular simulation method, and the reaction characteristics at different temperatures were determined. In addition, TG was used to experimentally analyze the variations in coal weight, exothermic conditions, and gas generation patterns. The results show that the low-temperature oxidation process consists of four different phases, each of which is characterized by unique CO and CO2 generation. The results of this study are important for the prevention and prediction of the spontaneous combustion of coal.