Average molecular structure model of shale kerogen: Experimental characterization, structural reconstruction, and pyrolysis analysis

Shale can be both a source rock and a reservoir rock, which is a typical self-generating and self-storing type of oil accumulation. Its main organic component is kerogen. Using molecular dynamics (MD), a realistic kerogen molecular structure model is an alternative to experimental and analytical-only approaches for studying shale organic matter's microscopic properties. Therefore, it is useful to establish an average molecular structure model for shale kerogen. Moreover, the pyrolysis mechanism of shale kerogen is of great significance for developing and utilizing shale mineral resources. In this study, geochemical and spectroscopic measurements such as the elemental analysis, 13C nuclear magnetic resonance spectroscopy (13C NMR), Fourier transform infrared spectroscopy (FTIR), and X-ray photoelectron spectroscopy (XPS) were used to obtain information about the carbon skeleton, aliphatic structures, and aromatic structures of the kerogen. Following information analysis and molecular fragment splicing, a 2D molecular structure model of kerogen from the Nanpu shale, with the chemical formula C199H240O20N6S2 and molecular weight of 3096 Daltons was constructed. After that, the accuracy of the 2D structure was verified by comparing the 13C NMR spectra simulated by the 2D structure to the experimental spectra. Using MD simulation, based on the kerogen density, 10 2D structures are then combined to create a realistic 3D molecular structure model of kerogen. Finally, pyrolysis analysis was performed based on the established 3D molecular structure model of kerogen to determine the effect of temperature on pyrolysis. Using the advantages of various technologies, this study not only provides a systematic method for establishing a realistic 3D molecular structure model of kerogen but also contributes to in-depth research on the reaction mechanism of kerogen pyrolysis, providing a reliable foundation for future research on the properties of shale at the molecular scale.