CH4,CO2和N2多组分气体在煤分子中吸附热力学特性的分子模拟

CH₄,CO₂和N₂多组分气体在煤分子中吸附热力学特性的分子模拟

摘要: 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

Abstract: 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