煤分子对CH4/CO2/N2竞争吸附的差异性分析OA北大核心

Aiming at the adsorption capacity of coal molecules to gas and the difference of competitive adsorption,taking Heilong-guan bituminous coal molecule as the research object,the adsorption behavior of gas under different conditions was simulated by us-ing the grand canonical ensemble Monte Carlo method.The adsorption competitiveness of coal to gas was analyzed from the mo-lecular scale,and the micro process of coal molecule adsorption was discussed.The results show that the adsorption constants a and b are negative correlation to temperature.As the temperature increases,the gas adsorption amount decreases,indicating that high temperature is not conducive to gas adsorption.Compared with CH4 and N2,coal molecules have stronger van der Waals energy and electrostatic energy when they adsorb CO2.The energy released by adsorbing single-component CO2 is more than that released by adsorbing two-component mixed gas.The more total energy released,the easier adsorption is to occur.In the energy distribution,compared with the single-component CO2,the adsorption potential energy peak of CO2 in the two-component mixed system moves to the region with weak interaction,indicating that the addition of CH4 and N2 will affect the adsorption capacity of CO2,and the effect of CH4 on the adsorption of CO2 is greater than that of N2.In the mixed adsorption of CH4 and N2,CH4 is in the dominant position.