Structural characterization and macromolecular structure construction of non-caking coal in Chicheng Mine

Given that coal is not a homogeneous substance, it is of great significance to identify and quantify the structural characteristics thereof for comprehensive analysis. In this paper, the non-caking coal in Chicheng Coal Mine was selected as the research object. The C, H, O, N, and S contents in the coal samples were obtained by proximate/ultimate analysis experiments. The structural characteristics of aromatic, aliphatic hydrocarbons, and oxygen-containing functional groups in the experimental coal samples were obtained by Fourier transform infrared spectroscopy (FT-IR) experiments. X-ray photoelectron spectroscopy (XPS) experiments were performed to obtain the occurrence state of N and S elements in coal samples. Nuclear magnetic resonance (¹³C NMR) experiments provided the carbon skeleton structural information of the coal samples. The macromolecular structure model of non-caking coal in the Chicheng Coal Mine was established on this basis. The molecular formula of non-caking coal in Chicheng Coal Mine was determined to be C₂₀₇H₁₈₁O₃₂N₃S.The¹³C NMR-predicted spectrum of the model showed good consistency with the ¹³C NMR-experimental spectrum obtained from the experiments, providing researchers with reference to the construction ideas and methods of molecular structure models of different coal samples.