Molecular modeling on the pressure-driven methane desorption in illite nanoslits

Understanding to the pressure-driven desorption of methane in shale formations is crucial for the establishment of predictive models used in shale gas development. Based on the grand canonical Monte-Carlo simulations of methane adsorption in illite slits of 1-5-nm wide, the pressure-driven desorption processes of methane in the nanoslits are studied with non-equilibrium molecular dynamics simulations. External forces are applied to the methane molecules to mimic a pressure drop that releases the adsorbed molecules and pushes them flowing directionally. Effect of pressure drop and slit aperture on the interchange between adsorbed and free phases of methane is investigated by a statistic analysis on the velocity and density distributions of methane molecules in the nanoslits under various conditions. A minimum pressure drop that initiates the methane desorption in the illite slit exists and varies with slit aperture. Our simulations reveal the microscopic mechanism of pressure-driven methane desorption, which would be useful for subsequent studies on the prediction of mineable yields for shale formations. Under pressure drop, adsorbed methane molecules are desorbed to free phase and then transported to wellbore. The criterion of pressure drop for desorption increases with decreasing slit aperture.