Structural Characterization and Molecular Model Construction of Lignite: A Case of Xianfeng Coal

Ying Shi, Yanming Zhu (), Shangbin Chen, Yang Wang and Yu Song
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Ying Shi: Key Laboratory of Coalbed Methane Resources and Reservoir Formation Process, Ministry of Education, China University of Mining and Technology, Xuzhou 221008, China
Yanming Zhu: Key Laboratory of Coalbed Methane Resources and Reservoir Formation Process, Ministry of Education, China University of Mining and Technology, Xuzhou 221008, China
Shangbin Chen: Key Laboratory of Coalbed Methane Resources and Reservoir Formation Process, Ministry of Education, China University of Mining and Technology, Xuzhou 221008, China
Yang Wang: Key Laboratory of Coalbed Methane Resources and Reservoir Formation Process, Ministry of Education, China University of Mining and Technology, Xuzhou 221008, China
Yu Song: Key Laboratory of Coalbed Methane Resources and Reservoir Formation Process, Ministry of Education, China University of Mining and Technology, Xuzhou 221008, China

Energies, 2024, vol. 17, issue 5, 1-16

Abstract: The object of the study is lignite. Analytical testing techniques, such as elemental analysis, 13 C nuclear magnetic resonance ( 13 C NMR) spectroscopy, Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), and high-resolution transmission electron microscopy (HRTEM), were used to acquire information on the structural parameters of lignite. The aromaticity of Xianfeng lignite is 43.57%, and the aromatic carbon structure is mainly naphthalene and anthracene/phenanthrene. The aliphatic carbon structure is dominated by cycloalkanes, alkyl side chains, and hydrogenated aromatics. Oxygen is mainly present in ether oxygen, carboxyl, and carbonyl groups. Nitrogen is mainly in the form of pyrrole nitrogen and quaternary nitrogen. Sulfur is mainly thiophene sulfur. According to the analysis results, the molecular structure model of XF lignite was constructed. The molecular formula is C 184 H 172 O 39 N 6 S 2 . The 2D structure was converted to a 3D structure using computer simulation software and optimized. The optimized model has a remarkable stereoconfiguration, and the aromatic lamellae are irregularly arranged in space. The aromatic rings were mainly connected by methylene, hypomethylene, methoxy, and aliphatic rings. In addition, the simulated 13 C NMR spectra are in good agreement with the experimental spectra. This shows the rationality of the 3D chemical structure model.

Keywords: lignite; 3D molecular structure; 13 C NMR; FTIR; HRTEM (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2024
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