In order to study the importance of the diffusion mechanism of CH4 and CO2 in coal for the development of coalbed methane, the aim of this paper is to reveal the influence mechanism of pressure, temperature, water content and other factors on the molecular diffusion behavior of gas at the molecular level. In this paper, non-sticky coal in Chicheng Coal Mine is taken as the research object. Based on the molecular dynamics method (MD) and Monte Carlo (GCMC) method, the diffusion characteristics and microscopic mechanism of CH4 and CO2 in coal under different pressures (100 kPa–10 MPa), temperatures (293.15–313.15 K) and water contents (1–5%) were analyzed in order to lay a theoretical foundation for revealing the diffusion characteristics of CBM in coal, and provide technical support for further improving CBM extraction. The results show that high temperature is conducive to gas diffusion, while high pressure and water are not conducive to gas diffusion in the coal macromolecular model.
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