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The extraction of coalbed methane(CBM,such as CH4,CO2,N2 and H2O)is a substantial driver of complicated engineering problems,including environment pollution,mining safety as well as separating and utilizing of CBM.Currently,simultaneous coal and metahne extraction remains unsolved,severely hindering its given applications.Consequently,understanding the microscopic mechanism of the interaction between CBM and coal surface is highly demanded in CBM capture,utilization and storage.Herein,adsorption isotherms,heats of adsorption calculations for CBM adsorption on coal models with surface heterogeneity are investigated though grand canonical Monte Carlo(GCMC)simulations at ambient temperature(298K)and pressure up to 10 MPa.The CH4,CO2 and N2 loading capacities at 10 MPa on coal models with surface heterogeneity at 298 K are 21.53,28.23 and 18.28 mmol/g,respectively.Meanwhile,the isosteric heat of CO2 steeply increases remarkably,while the isosteric heats of CH4 and N2 lead to slight increases.Thus,these results provide useful guidance for simultaneous extraction of coal and gas as well as for designing effective new candidates for gas separation and/or storage.