1. School of Safety Science & Engineering,Xi’an University of Science & Technology,Xi’an　 710054,China; 2. Western Mine Exploitation and Hazard Pre-vention of the Ministry of Education,Xi’an　 710054,China

为进一步明确煤分子吸附多组分气体的热力学机制,应用巨正则系综蒙特卡洛（GCMC）模拟方法,从热力学角度研究了不同温度下等比例CH4,CO2,N2多组分气体在煤分子模型中的吸附行为。研究表明:在晶胞内CH4呈点状分布,CO2呈簇状分布,N2呈带状分布; 3种气体的吸附量、吸附热、吸附熵关系均为CO2>CH4>N2,吸附势能CO2<CH4<N2;吸附量与吸附热呈线性正相关关系,吸附热与温度无明显关系;煤分子吸附CH4,N2,CO2的吸附势能与其吸附量成反比,吸附势能不仅受煤分子表面自由粒子色散力影响,也受吸附焓和吸附熵的影响;相同条件下,3种气体的吸附熵与吸附量和温度均呈负相关关系;吸附热力学参数能用来表征煤分子的吸附特性,从热力学角度证实煤分子吸附CO2优于CH4和N2。

In order to explore the thermodynamic mechanism of multicomponent gas adsorption on coal,the Grand Ca- nonical Monte Carlo simulation method was used to study the adsorption behavior of CH4 ,CO2 and N2 in the coal mo- lecular model at different temperatures from the perspective of thermodynamics. The simu-lation results show that CH4 shows a dotted distribution,CO2 shows a cluster distribution,and N2 shows a strip distribution in the unit cell. The rela- tionship between the adsorption capacity,adsorption heat and adsorption entropy of the three gases is CO2 > CH4 > N2 . And the relationship between the adsorption potential of the three gases is CO2

国家自然科学基金重点资助项目(51734007)；国家自然科学基金资助项目(51674192,51604220)；

LI Shugang,BAI Yang,LIN Haifei,et al. Molecular simulation of adsorption thermodynamics of multicomponent gas in coal[J]. Journal of China Coal Society,2018,43(9):2476-2483.