Unconventional natural gas development requires a deeper insight into how CH4 and CO2 adsorb and diffuse in the pores of coal seams. Graphene (GRA) is frequently employed in microscopic mechanism simulations on coal surfaces because its structure closely resembles that of the coal seam matrix. In this study, molecular dynamics simulations were conducted to systematically investigate the diffusion, adsorption, and desorption behaviors of CH4 and CO2 within the pore system of hydrated graphene under three representative temperature and pressure conditions: 190 K-6 MPa, 298 K-0.1 MPa, and 320 K-8 MPa. The results show that heatinfg and depressurization significantly enhance the diffusion ability of gas molecules and promote their desorption from the graphene surface. Low temperature and high pressure are conducive to the formation of a stable adsorption layer, and more hydrogen bond structures are formed between CO2 and water. However, under high-temperature conditions, this ordered structure is significantly weakened. The density distribution further reveals the spatial distribution characteristics of water molecules and gases and their evolution trends with changes in temperature and pressure. This research is conducive to a deeper understanding of the multiphase behavior of coalbed methane and its regulatory mechanism, providing theoretical support for the gas storage and displacement processes.
Guo et al. (Wed,) studied this question.