Injecting inert gases into the goaf is a crucial method for inhibiting coal spontaneous combustion. Research has verified that the co-injection of CO2 and N2 provides a more effective control measure compared to a single gas, but the microscopic mechanism underlying the synergistic displacement of O2 by CO2 and N2 remains unclear. Injecting inert gases into the goaf is a crucial method for inhibiting coal spontaneous combustion. Research has verified that the co-injection of CO2 and N2 provides a more effective control measure compared to a single gas, but the microscopic mechanism underlying the synergistic displacement of O2 by CO2 and N2 remains unclear. Here, for the constructed multi-scale aperture slit model, the Grand Canonical Monte Carlo simulation (GCMC) and Molecular Dynamics (MD) simulation are used to investigate the mechanism of displacing adsorbed O2 molecules under different CO2/N2 inert gas conditions. The results indicate that CO2 and N2 aggregated on opposing sides of the coal molecules and dispersed within the slit layer, respectively. At 1 nm pore size, the relative concentration of O2 for optimal displacement was 1.054. The absolute value of the average binding energy is small when the CO2:N2 gas ratio is 80:20 and 40:60 at 2 nm and 4 nm apertures, respectively. This suggests that as the aperture size increases, the displacement effect on O2 shifts towards a higher proportion of N2, with a more conspicuous replacement effect as the aperture widens. The smaller pores ranging from 1-2 nm predominantly feature CO2 displacing adsorbed state O2, while larger pores exceeding 2 nm primarily N2 facilitate the transportation of free state O2.
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