Molecular simulation of CO(2)/CH(4)/H(2)O competitive adsorption and diffusion in brown coal

Carbon dioxide enhanced coalbed methane recovery (CO(2)-ECBM) has been proposed as a promising technology for the natural gas recovery enhancement as well as mitigation of CO(2) emissions into the atmosphere. Adsorption and diffusion of CO(2)/CH(4) mixture play key roles in predicting the performance of CO(2)-ECBM project, i.e., the production of coalbed methane as well as the geological sequestration potential of carbon dioxide. In the present work, the mechanism of competitive adsorption and diffusion of CO(2)/CH(4)/H(2)O mixture in brown coal were investigated by employing grand canonical Monte Carlo and molecular dynamics simulation. The effects of temperature and pressure on competitive adsorption and diffusion behaviours were explored. It is found that CO(2) has much stronger adsorption ability on brown coal than CH(4). The adsorption amounts of CO(2)/CH(4) increase with pressure but have a decreasing trend with temperature. High adsorption selectivity of CO(2)/CH(4) is observed with pressure lower than 0.1 MPa. In addition, the effects of moisture content in brown coal on the adsorption characteristics have been examined. Simulation results show that the adsorption capacities of CO(2)/CH(4) are significantly suppressed in moist brown coal. The competitive adsorption of CO(2)/CH(4)/H(2)O follows the trend of H(2)O ≫ CO(2) > CH(4). Moreover, the results reveal that moisture content has great effects on the self-coefficients of CO(2)/CH(4). Compared with dry coal, the self-diffusion coefficients of CO(2) and CH(4) reduce by 78.7% and 75.4% in brown coal with moisture content of 7.59 wt%, respectively. The microscopic insights provided in this study will be helpful to understand the competitive adsorption and diffusion mechanism of CO(2)/CH(4)/H(2)O in brown coal and offer some fundamental data for CO(2)-ECBM project.