Molecular simulation of adsorption thermodynamics of multicomponent gas in coal

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