Molecular Simulation of CH4 and CO2 Competitive Adsorption in Moisture Coals

Abstract

Molecular simulations of CH₄/CO₂ competitive adsorption in moisture coals are carried out. The synergistic effect of micropore walls has a significant impact on the spatial distribution of adsorbates. Water molecules in micropores can prevent CO₂ and CH₄ from smoothly diffusing and adsorbing in the pore. The micropore is more favorable to the advantage of CO₂ in the competitive adsorption. The variation of excess adsorption capacity is related to the density difference between adsorbed phase and free phase. Relative to CH₄ density, CO₂ density is easier to affect the variation trend of adsorption capacity in the competitive adsorption.