为明晰煤与CO、CO₂、O₂之间的吸附规律，研究CO与CO₂、O₂在煤中的竞争关系，以钱家营烟煤为研究对象，基于傅里叶变换红外光谱（FTIR）的试验结果，通过定量分析和分子单元参数构建的方法，构建钱家营烟煤分子晶胞结构（C₁₁₆₀H₈₆₀O₈₀N₂₀），为验证构建模型的准确性，利用量子化学计算模拟分子的红外光谱，计算结果与试验结果基本吻合。在此基础上，采用巨正则蒙特卡罗和分子动力学方法，研究压力（0−16 MPa）、温度（20−60 ℃）对煤吸附CO、CO₂、O₂的影响。研究结果表明：拟合的等温吸附曲线符合Langmuir方程，在相同压力下，温度越高，CO、CO₂、O₂吸附能力越弱，在相同温度下，煤层埋深压力与吸附量之间呈正相关趋势，单一气体CO、CO₂和O₂的吸附量为CO₂>O₂>CO，且CO₂率先达到饱和吸附状态；二元组分气体的竞争吸附结果显示，在低压或浅埋深煤层，CO₂/CO的吸附选择性有明显优势，随压力变化，O₂/CO的吸附选择性变化不明显。CO₂的竞争吸附能力大于CO，随CO物质的量分数增加，CO₂的吸附量减少；在CO与O₂物质的量之比≤1时，O₂的竞争吸附量大于CO，而CO物质的量远大于O₂时，CO的吸附量大于O₂，所以CO物质的量分数越高，对CO₂和O₂的吸附能力起到抑制作用。在CO异常浓度较高的烟煤煤层，利用注射CO₂控制灭火的效果不显著，所以还应控制工作面漏风量，以防CO脱附煤体，保证井下CO浓度在规定允许范围。

In order to clarify the adsorption pattern between coal and CO, CO₂ and O₂, the competition between CO and CO₂ and O₂ in coal is studied. Qianjiaying bituminous coal is used as the research object, and the molecular unit parameters are calculated by quantitative analysis method based on the experimental results of Fourier transform infrared spectroscopy (FTIR). The molecular cell structure of Qianjiaying bituminous coal is constructed (C₁₁₆₀H₈₆₀O₈₀N₂₀). To verify the accuracy of the model, the infrared spectrum of molecules is simulated by quantum chemical calculation, and the calculated results are basically consistent with the experimental results. On this basis, the effects of pressure(0−16 MPa) and temperature(20−60 ℃) on the adsorption of CO, CO₂ and O₂ by coal are investigated by using the Grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) methods. From the experimental results, it can be concluded that the fitted isothermal adsorption curves conformed to the Langmuir equation. Under the same pressure, the adsorption capacity of CO, CO₂ and O₂ is weaker as the temperature increases. At the same temperature, there is a positive correlation trend between the burial pressure of coal seam and the adsorption amount. The magnitude of adsorption of single gases CO, CO₂ and O₂ is CO₂ > O ₂ > CO, and CO ₂ can reach saturation adsorption state in the first. The competitive adsorption results of binary gases show that the adsorption selectivity of CO₂/CO has obvious advantages in low-pressure or shallow buried coal seams. However, the adsorption selectivity of O₂/CO did not change significantly with the change of pressure. The competitive adsorption capacity of CO₂ is greater than that of CO, and the adsorption capacity of CO₂ decreases with the increase of CO concentration; The competitive adsorption of O₂ is greater than CO when the ratio of CO to O₂ molar concentration is ≤ 1, but the adsorption of CO is greater than O₂ when the molar concentration of CO is much greater than O₂. Therefore, the molar concentration of CO is high, which inhibits the adsorption capacity of CO₂ and O₂. In other words, in bituminous coal seams with high abnormal CO concentration, the effect of using CO₂ injection to control fire extinguishing is not significant, so the amount of air leakage from the working face should also be controlled to prevent CO from desorption to the coal body and to ensure that the CO concentration in the well is within the permissible range.