Abstract:The molecular models of nanopores for major rock constituents in deep shale were constructed. The microscopic adsorption behavior of methane was simulated by coupling the grand canonical Monte Carlo and Molecular Dynamics methods and the effect of rock constituents was discussed. Based on the illite and kerogen nanopore models, the discrepancies in microscopic water distribution characteristics were elucidated, the effects of water on methane adsorption and its underlying mechanisms were revealed, and the comp… Show more
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