Molecular simulation of adsorption behaviors of methane and carbon dioxide on typical clay minerals

Knowledge of the interaction mechanisms between shale and CH 4 /CO 2 is crucial for implementation CO sequestration with enhanced recovery (CS-EGR) in reservoir. As one main constituents shale, clay minerals can profoundly affect storage capacity gases nanopores. In this paper, adsorption behaviors both on montmorillonite, illite as well kaolinite under dry condition are investigated by Grand Canonical Monte Carlo (GCMC) simulation. The results exhibit that maximum single-component associated types crystals. Specifically, montmorillonite has strongest , followed kaolinite, while sequence predicted order > illite. These discrepancies closely related to characteristics adsorbate molecules different structures Meanwhile, studied gradually decreases pore size increases, nanopores 2-nm basal spacing demonstrate highest . addition, it observed tend preferentially adsorb rather than during binary gas mixtures selectivity exhibits various performances pressure being largest, especially at low pressure. cation exchange significantly enhances electrostatic molecules, leading a higher loading larger value selectivity. findings provide basis guidance CS-EGR project reservoirs.