Microscopic mechanism of the effect of coal on CH4 and CO2 adsorption under different water-bearing conditions
To further clarify the impact of water on coal adsorption of CH4 and CO2,the Monte Carlo method was used to simulate the adsorption behavior of coal on CH4 and CO2 under different water-bearing content conditions.The results show that the adsorption capacity of CH4 and CO2 in coal molecules is negatively correlated with water-bearing content.The aver-age adsorption heat and water-bearing content of CH4 and CO2 first decreases and then increases,and the effect of H2O on CO2 is stronger than that on CH4.As the water content increases,the absolute value of the adsorption energy increases over-all,and the high potential of water clusters is more inclined to attract CO2 molecules.The overall adsorption entropy of CH4 and CO2 is negatively correlated with water-bearing content.By comparing the slope of the fitted curve of adsorption entropy at different water-bearing contents,it can be seen that at the water-bearing content of 3％,CO2 mainly displaces CH4 mole-cules in the pores.
Monte carlomolecular dynamicswater-bearing contentadsorptionadsorption entropy
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