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To determine the effect of water contents on the oxidation spontaneous combustion of coal gangue, the properties and combustion characteristics of coal gangue were studied using industrial and elemental analyses and Thermo Gravimetry-Differential Scanning Calorimetry (TG-DSC). The molecular dynamics simulation (MDS) and giant regular Monte Carlo simulation (GCMC)were used to investigate the adsorption isotherms of oxygen and coal gangue (kaolinite) under different water molecules (400, 500, 600, 700). The results of thermogravimetric showed that with increasing moisture content, the characteristic temperature points T 3 -T 5  of CG4 were much lower than those of the other samples, the combustion conversion rate is the highest and the spontaneous combustion effect is the best at the same temperature. The molecular simulation results show that under 700 water-oxygen system, the adsorption of oxygen molecules and kaolinite (001) surface is the strongest. The interface has the fewest water molecules and the largest diffusion coefficient.

Experimental study and molecular simulation of spontaneous combustion of coal gangue by oxidation under different water contents