Molecular simulation of the effect of water content on CO2, CH4, and N2 adsorption characteristics of coal

The objective of this work was to investigate the sorption behavior of gases, namely CO 2 , CH 4 , and N 2 , by molecules of coal sampled from Linglu mine under different water inclusion rates. To this end, the adsorption, diffusion, adsorption heat, and potential energy distribution characteristics of the gases in the coal pores at different water inclusion rates were analyzed using molecular dynamics and grand canonical ensemble Monte Carlo methods. The results showed that the adsorption relationship of the coal molecules on CO 2 , CH 4 , and N 2 exhibited a downtrend followed by an uptrend when the water content was increased from 0 to 3.6%. The adsorption amount of CO 2 was approximately twice as much as those of CH 4 and N 2 , indicating that the competitive adsorption advantage of CO 2 compared with those of CH 4 and N 2 was unaffected by the water content. The trend in the average heat of adsorption was generally consistent with the trend in the density of coal molecules under different moisture contents. Under the same conditions, the diffusion coefficient within a coal molecule was negatively related to the water content in the system. The layer spacing of the water molecules (2.875 Å) was greater than the liquid–water layer spacing, indicating the formation of a water molecule layer at this point, which inhibited gas adsorption. This study lays a theoretical foundation for further investigating the microscopic mechanism of coal–water interaction.