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Shale gas has begun to progressively replace traditional oil and natural gas as a new significant energy source due to the gradual advancement of shale gas exploration and development technology. Exploration and extraction of shale gas depend on the adsorption and free-state characterization of gases in nanoporous shale. Although the majority of current research focuses mostly on the traditional solvation surface of minerals, shale minerals feature a variety of intricate surface and adsorption micro-mechanisms. Thus, using DFT (Density Functional Theory), this work first optimizes and analyzes the significant cleavage surfaces of quartz, calcite, feldspar, and illite and evaluates the major cleavage surface attributes based on the XRD data of genuine shale. According to the simulation results, all four of the outermost exposed atoms of minerals in their most stable states are oxygen atoms, and the arrangement of these atoms varies depending on the kind and disintegration direction of the mineral. Furthermore, the adsorption and diffusion behaviors of gases like methane and carbon dioxide in nanopores made from the typical solvation surfaces of various minerals were examined using molecular dynamics simulations. The findings demonstrate that, in the nanopores of the same mineral with distinct disintegration surfaces, the adsorption and diffusion behaviors of gases varied significantly. In the meantime, the quantity of oxygen atoms exposed on the surface is directly correlated with the adsorption of methane and carbon dioxide in nanopores. The present investigation serves as a theoretical manual for the exploration and recovery augmentation of shale gas reserves from the standpoint of gas adsorption.
| Country | China |
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