Macromolecular insight into the adsorption and migration properties of CH4/CO2/N2 in bituminous coal matrix under uniaxial strain loading

Gas adsorption–migration in coal is of crucial importance for coalbed methane (CBM) recovery; however, the effect of coal deformation on it is not yet very clear, especially at the molecular level. In this study, the effects of uniaxial tension–compression strains on the CH4/CO2/N2 adsorption–migration characteristics in bituminous coal matrix were investigated by integrating the grand canonical Monte Carlo and molecular dynamics methods. The results show that the dual-mode equation fits the isothermal adsorption results, and the adsorption concentration and Langmuir volume are positively correlated with strain. Tension strain has a small effect on a thermodynamic factor but a large effect on Henry constant. In addition, the swelling resistance of coal matrix is positively correlated with tension strain which has a greater impact on the shear resistance of coal matrix containing CO2. The average mass density of the gas is linearly positively correlated with strain that has a large impact on N2 stability. More significantly, the self-diffusion coefficient (Ds) of CH4 is larger than that of CO2/N2, and the relationship between Fick diffusion coefficient and strain is roughly similar to that between Ds and strain. Also, the mass transfer of CO2 permeation is more significant compared to N2, especially for tension strain. These research results provide a basis for the optimization design of CBM recovery in deformed coal reservoirs.