The formation environment and preservation conditions of sedimentary organic matter (OM) play an important role in the accumulation of shale gas. In the present study, inorganic and organic geochemical data were analyzed to determine the origin and preservation environment of sedimentary OM in the Wc-1 well of the Wufeng–Longmaxi (WF–LMX) Formation in northeastern Chongqing, China. In a biomarkers analysis, the numerical characteristics of n-alkanes ( n-C₁₇/ n-C₃₁>4.0), tricyclic terpenes (C₂₃TT/C₃₀H>1.0), and steranes (C₂₇/C₂₉St>1.0) suggested that the main origin of OM in the black shale was planktonic algae. High values of P/Ti and Ba_XS in the paleoproductivity indices suggested that primary productivity in the WF–LMX Formation was relatively high, peaking in the lower LMX Formation. Relative enrichment in U, V, and Mo, and the changing trends in V/(V+Ni) and Ni/Co suggested that the redox conditions for the bottom water, which changed from the WF Formation to the lower and upper LMX Formation, were oxic/dysoxic to anoxic and dysoxic, respectively. The relationship between total organic carbon and the above indexes indicates that different key factors controlled OM enrichment in the WF–LMX Formation. In the WF Formation, oxic bottom water was not conducive to the preservation of sedimentary OM. In the lower LMX Formation, the highest paleoproductivity and anoxic bottom water conditions promoted the enrichment and preservation of sedimentary OM. In the upper LMX Formation, excessive terrigenous inputs and relatively low paleoproductivity limited the enrichment of sedimentary OM.

Insights into macromolecules of coal were critical for improving the understanding of the coal upgrading and coalification process. Here, the creation and generation of macromolecular representation for Dongsheng coal vitrinite was clarified using industry analysis, elemental analysis, and the peak fitting technology of C-13 nuclear magnetic resonance (C-13 NMR), Fourier transform infrared spectrum, and X-ray diffraction. The structural parameters and macromolecular representation (C(16)7H(14)8N(2)O(27)) were innovatively calculated and created based on these characterization results and chemical shift correction, finally obtaining the plane macromolecular models whose C-13 NMR spectrum was close to the experimental spectrum. The property parameters of basic structural units were La (average lateral sizes) = 19.917 A, L-c (stacking heights) = 24.776 angstrom, d(002) (interlayer spacing) = 3.488 angstrom, N (number of stacking layers) = 5.6213, and L-a/L-c < 1. Suffering from the dynamic metamorphism effects, the length of intermolecular aromatic lamellae for Dongsheng coal vitrinite was 7-8 aromatic rings in size. The aromatic clusters were dominated by benzene, naphthalene, and anthracene, and their numbers were 2, 4, and 2 per vitrinite model, respectively. Hydrogenated aromatic rings, ether bonds, and oxygen-methylene serve as the main bridge bonds to connect the aromatic clusters, where the short aliphatic chains were distributed around the edge of aromatic rings. Oxygen atoms exist in the form of hydroxyl, ether bond, carbonyl, and carboxyl groups, and their numbers were 2, 7, 4, and 8 per vitrinite model, respectively. The nitrogen atoms exist in the form of pyridine and pyrrole. The entropy weighting method was used to estimate the rationality of the macromolecular representation of long frame coal vitrinite, providing a new mathematical evaluation method for molecular simulation. Comparison of various macromolecular models from different geological conditions indicates that tectonic stress can promote the degree of aromatization and ring condensation. The thermal history and tectonic stress have a compensation effect for promoting the aromatization process. Aliphatic carbons were the most unstable units under thermal history and tectonic stress, and they are more easily removed from the aliphatic structure, followed by methyl. This finding of this paper can provide significance for coal liquefaction engineering in Dongsheng coalfield.

Investigations into the connectivity and complexity of pore systems in shales are essential for understanding the flow of shale gas and the capacities of the associated reservoirs. In the present study, eight shale samples from the Wufeng-Longmaxi (WF-LMX) Formation that were collected from Well Yucan-6 in the southeast of the Sichuan Basin were analyzed for microstructural, pore network, and pore connectivity characteristics. The measurement results of low-pressure nitrogen adsorption illustrated that all shale samples contain micropores, mesopores, and macropores. Micropores and mesopores account for a high proportion of the total pores, and the dominant pore throat size is in the range of 2–6 nm. High-pressure mercury injection tests reveal that the porosity, total pore volume, and total specific surface area of pores for samples from the WF Formation are higher than those for samples from the LMX Formation. In spontaneous absorption experiments, the slopes of the absorption curves of n-decane (oil-wetting) and deionized water (water-wetting) in the WF and LMX Formations varied from 0.254 to 0.428 and from 0.258 to 0.317, respectively. These results indicate that shales in both formations exhibit mixed wettability characteristics, but lipophilic pores are better connected relative to hydrophilic pores. The total organic carbon and silica contents are the main factors controlling the pore connectivity in these shales, while the effects of other minerals are not significant. The findings of this work can improve our understanding of the pore structure characteristics of black shale.

Marine redox conditions and their dynamic changes were a major factor that controlled the formation of black shale and caused the late Ordovician marine extinction in the Upper Yangtze Basin (South China). However, the spatiotemporal variation and potential controlling factors of marine redox conditions in this area remain unclear. We analyzed whole-rock geochemistry and pyrite sulfur isotopes (δ³⁴S_py) of 47 shale samples from the Late Katian to Rhuddanian in a shelf-to-slope (Qianjiang Shaba section and Wc-1 well) region of northeastern Upper Yangtze Basin, and reconstructed water column redox conditions during the Late Ordovician–Early Silurian Transition. The geochemical characteristics of shale, including the ratio of elements, discriminant function and ternary diagram location in the study area suggest a passive continental margin sedimentary environment, wherein the terrigenous detritus is mainly derived from felsic igneous rocks in the upper crust, showing characteristics of near-source deposition. The redox indices (Fe speciation, C_org/P, U_EF, and Mo_EF) showed that the development of anoxic water, especially euxinia, has obvious spatiotemporal heterogeneity. Under conditions of high availability of active organic carbon and limited sulfate supply, high active Fe input and strong biological irrigation in the shallow water area may effectively remove H₂S produced by microbial sulfate reduction, conducive to the prevalence of ferruginous water columns. However, for this deep water area, the rapid accumulation rate of organic matter, decrease in dissolved Fe (caused by upwelling in the open sea), and seawater stratification (caused by the rising of sea level) promoted the development of a euxinic water column. This inference is supported by the covariant relationship between organic carbon accumulation rate, chemical index of alteration, Co × Mn, and δ³⁴S_py. Our study highlights the potential control effects of sea level change, continental weathering and upwelling on the development of euxinic water columns.