Exploring the Mechanisms of CO₂-Driven Coalbed Methane Recovery Through Molecular Simulations

Efficient coalbed methane (CBM) recovery combined with carbon dioxide (CO₂) sequestration is a promising strategy for sustainable energy production and greenhouse gas mitigation. However, the molecular mechanisms controlling pressure-dependent CH₄ displacement by CO₂ in coal nanopores remain insufficiently understood. In this study, molecular dynamics simulations were conducted to investigate CO₂-driven CH₄ recovery in a slit-pore coal model under driving pressures of 15, 20, and 25 Mpa. The simulations quantitatively captured the competitive adsorption, diffusion, and migration behaviors of CH₄, CO₂, and water, providing insights into how pressure influences enhanced coalbed methane (ECBM) recovery at the nanoscale. The results show that as the pressure increases from 15 to 25 Mpa, the mean residence time of CH₄ on the coal surface decreases from 0.0104 ns to 0.0087 ns (a 16% reduction), reflecting accelerated molecular mobility. The CH₄–CO₂ radial distribution function peak height rises from 2.20 to 3.67, indicating strengthened competitive adsorption and interaction between the two gases. Correspondingly, the number of CO₂ molecules entering the CH₄ region grows from 214 to 268, demonstrating higher invasion efficiency at elevated pressures. These quantitative findings illustrate a clear shift from capillary-controlled desorption at low pressure to pressure-driven convection at higher pressures. The results provide molecular-level evidence for optimizing CO₂ injection pressure to improve CBM recovery efficiency and CO₂ storage capacity.