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Insights into the Molecular Structure of Yangchangwan Subbituminous Coal Based on the Combination of Experimental and Multi-Scale Computational Descriptions

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Abstract

This study aims to investigate the molecular structure of Yangchangwan (YCW) subbituminous coal using state-of-the-art, multi-scale computer-aided modeling methods and several chemical/physical techniques, such as proximate analysis and chemical composition analysis, FT-IR, 13C NMR, and XPS analyses. Based on the characterizations obtained, pivotal information concerning the elements and chemical bonding in the structure of the coal is obtained. The results reveal that the content of aromatic carbon of the YCW coal is 71.33%. The ratio of aromatic bridge carbon to peripheral carbon in the YCW coal is 0.32, indicating that the proportion of naphthalene in the coal structure is higher than that of anthracene and benzene. Oxygen mainly exists in the form of carbonyl, ether and carboxyl functional groups. Nitrogen is present as both pyridine and pyrrole. Methyne group is mostly in cyclic and aliphatic hydrocarbons. The single molecular formula of YCW coal is founded as C323H232O42N4S, which is attained using the average molecular structure according to the structural information obtained. Two- and three-dimensional molecular models of the YCW coal are built via multi-scale molecular modeling. The model is optimized and further confirmed by spectra simulation produced by QM calculations. Thus, this study illustrates the molecular structure and provides an understanding of the YCW coal at the atomic level through experimental and multi-scale computational descriptions.

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ACKNOWLEDGMENTS

This work is mainly supported by Natural Science Foundation of China (no. 52006110), and Students Innovation Program of Ningxia University (no. GIP2020054).

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Authors and Affiliations

  1. State Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, 750021, Ningxia, China

    Jinpeng Zhang, Yanmei Wang, Wei Feng, Hui Zhang, Qiang Wang, Huining Li, Hongcun Bai & Qingjie Guo

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  1. Jinpeng Zhang
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  2. Yanmei Wang
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  3. Wei Feng
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  4. Hui Zhang
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  5. Qiang Wang
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  7. Hongcun Bai
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  8. Qingjie Guo
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Correspondence to Hongcun Bai.

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Zhang, J., Wang, Y., Feng, W. et al. Insights into the Molecular Structure of Yangchangwan Subbituminous Coal Based on the Combination of Experimental and Multi-Scale Computational Descriptions. Solid Fuel Chem. 56, 67–77 (2022). https://doi.org/10.3103/S0361521922010116

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