针对煤分子对气体的吸附能力及竞争吸附差异性问题，以黑龙关烟煤分子为研究对象，采用巨正则系综蒙特卡洛方法，模拟不同条件下气体的吸附行为；从分子尺度分析煤对气体的吸附竞争能力，探讨了煤分子吸附的微观过程。结果表明：吸附常数a、b与温度呈负相关关系，温度升高，气体吸附量减少，说明高温不利于气体吸附；相比于CH₄和N₂，煤分子在吸附CO₂时具有更强的范德华能和静电能作用，吸附单组分的CO₂比吸附双组分混合气体释放的能量更多，释放的总能量越多，吸附越容易发生；在能量分布中，与单组分CO₂相比，双组分混合系统中CO₂的吸附势能峰值向相互作用弱的区域移动，说明CH₄和N₂的加入会影响CO₂的吸附能力，且CH₄对CO₂的吸附作用影响大于N₂，在CH₄与N₂的混合吸附中，CH₄处于优势位置。

Aiming at the adsorption capacity of coal molecules to gas and the difference of competitive adsorption, taking Heilongguan bituminous coal molecule as the research object, the adsorption behavior of gas under different conditions was simulated by using the grand canonical ensemble Monte Carlo method. The adsorption competitiveness of coal to gas was analyzed from the molecular scale, and the micro process of coal molecule adsorption was discussed. The results show that the adsorption constants a and b are negative correlation to temperature. As the temperature increases, the gas adsorption amount decreases, indicating that high temperature is not conducive to gas adsorption. Compared with CH₄ and N₂, coal molecules have stronger van der Waals energy and electrostatic energy when they adsorb CO₂. The energy released by adsorbing single-component CO₂ is more than that released by adsorbing two-component mixed gas. The more total energy released, the easier adsorption is to occur. In the energy distribution, compared with the single-component CO₂, the adsorption potential energy peak of CO₂ in the two-component mixed system moves to the region with weak interaction, indicating that the addition of CH₄ and N₂ will affect the adsorption capacity of CO₂, and the effect of CH₄ on the adsorption of CO₂ is greater than that of N₂. In the mixed adsorption of CH₄ and N₂, CH₄ is in the dominant position.