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Molecular Simulation of Methane Adsorption Using Deep Potential Model

The occurrence state and flow characteristics of shale gas are the core content in shale geological research. Therefore, investigating the adsorption interactions between shale gas and the surface of kerogen—the principal component of organic matter—is essential for elucidating the gas distribution mechanism within shale pores. With the development of computer technology, molecular simulation technology has been applied to the study of fluid occurrence states and flowing media in micro-nano porous media. However, the molecular dynamics simulation results of methane adsorption fail to match the findings of rock physics experiments, which restricts the progress of research on the occurrence mechanism of shale gas. In order to enhance the accuracy of simulations, a molecular dynamics simulation method based on a deep potential energy model is proposed after comprehensively considering the advantages and disadvantages of molecular dynamics and first principles. This method fits the first-principles calculation data, and the deep potential energy model is trained and used in molecular simulations. This study carried out methane adsorption physical experiments and molecular simulations. In physical experiments, the gravimetric isothermal adsorption instrument was used to obtain methane adsorption curves under different pressures; Both the traditional molecular simulations and molecular simulations based on deep potential energy models are used to obtain methane adsorption curves. The results show that the molecular dynamics simulation methane adsorption amount based on the deep potential model is more consistent with the physical experiment methane adsorption amount, proving that the deep potential model can improve the accuracy of molecular dynamics simulation and have better application effects.
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