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Construction and optimization of macromolecular structure model of Tiebei lignite

Mastering the molecular structure of coal is important for the effective utilization of coal. For a detailed study of the microstructural characteristics of Tiebei lignite, its molecular structure was characterized by elemental analysis, solid (13)C nuclear magnetic resonance ((13)C NMR), Fourier-tr...

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Autores principales: Jia, Jinzhang, Xiao, Lingyi, Wang, Dongming, Zhao, Dan, Xing, Yinghuan, Wu, Yumo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10406228/
https://www.ncbi.nlm.nih.gov/pubmed/37549159
http://dx.doi.org/10.1371/journal.pone.0289328
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author Jia, Jinzhang
Xiao, Lingyi
Wang, Dongming
Zhao, Dan
Xing, Yinghuan
Wu, Yumo
author_facet Jia, Jinzhang
Xiao, Lingyi
Wang, Dongming
Zhao, Dan
Xing, Yinghuan
Wu, Yumo
author_sort Jia, Jinzhang
collection PubMed
description Mastering the molecular structure of coal is important for the effective utilization of coal. For a detailed study of the microstructural characteristics of Tiebei lignite, its molecular structure was characterized by elemental analysis, solid (13)C nuclear magnetic resonance ((13)C NMR), Fourier-transform infrared (FT-IR) spectroscopy, X-ray photoelectron spectroscopy (XPS), and X-ray diffraction (XRD). The results showed that the aromatic carbon content of Tiebei lignite was 51.98%, the aromatic carbon structure was mainly composed of benzene and naphthalene, and the ratio of aromatic bridgehead carbon to surrounding carbon X(bp) was 0.14. Oxygen existed in phenol, ether, carbonyl, and carboxyl; nitrogen-containing structures mainly existed in the form of pyrrole and pyridine; sulfur mainly existed in thiophene sulfur; and aromatic substitution was mainly in the form of trisubstitution. The molecular formula of the macromolecular structure model of Tiebei lignite was C(190)H(161)O(57)N(2), and the (13)C NMR spectrum of the model was in good agreement with the experimental results, which fully verified the accuracy of the macromolecular structure model of Tiebei lignite. The construction of a macromolecular structure model of Tiebei lignite is essential to intuitively understand the molecular structure characteristics of Tiebei lignite and to provide theoretical support and guidance for the micromechanism research and prevention of lignite spontaneous combustion and other disasters.
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spelling pubmed-104062282023-08-08 Construction and optimization of macromolecular structure model of Tiebei lignite Jia, Jinzhang Xiao, Lingyi Wang, Dongming Zhao, Dan Xing, Yinghuan Wu, Yumo PLoS One Research Article Mastering the molecular structure of coal is important for the effective utilization of coal. For a detailed study of the microstructural characteristics of Tiebei lignite, its molecular structure was characterized by elemental analysis, solid (13)C nuclear magnetic resonance ((13)C NMR), Fourier-transform infrared (FT-IR) spectroscopy, X-ray photoelectron spectroscopy (XPS), and X-ray diffraction (XRD). The results showed that the aromatic carbon content of Tiebei lignite was 51.98%, the aromatic carbon structure was mainly composed of benzene and naphthalene, and the ratio of aromatic bridgehead carbon to surrounding carbon X(bp) was 0.14. Oxygen existed in phenol, ether, carbonyl, and carboxyl; nitrogen-containing structures mainly existed in the form of pyrrole and pyridine; sulfur mainly existed in thiophene sulfur; and aromatic substitution was mainly in the form of trisubstitution. The molecular formula of the macromolecular structure model of Tiebei lignite was C(190)H(161)O(57)N(2), and the (13)C NMR spectrum of the model was in good agreement with the experimental results, which fully verified the accuracy of the macromolecular structure model of Tiebei lignite. The construction of a macromolecular structure model of Tiebei lignite is essential to intuitively understand the molecular structure characteristics of Tiebei lignite and to provide theoretical support and guidance for the micromechanism research and prevention of lignite spontaneous combustion and other disasters. Public Library of Science 2023-08-07 /pmc/articles/PMC10406228/ /pubmed/37549159 http://dx.doi.org/10.1371/journal.pone.0289328 Text en © 2023 Jia et al https://creativecommons.org/licenses/by/4.0/This is an open access article distributed under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0/) , which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
spellingShingle Research Article
Jia, Jinzhang
Xiao, Lingyi
Wang, Dongming
Zhao, Dan
Xing, Yinghuan
Wu, Yumo
Construction and optimization of macromolecular structure model of Tiebei lignite
title Construction and optimization of macromolecular structure model of Tiebei lignite
title_full Construction and optimization of macromolecular structure model of Tiebei lignite
title_fullStr Construction and optimization of macromolecular structure model of Tiebei lignite
title_full_unstemmed Construction and optimization of macromolecular structure model of Tiebei lignite
title_short Construction and optimization of macromolecular structure model of Tiebei lignite
title_sort construction and optimization of macromolecular structure model of tiebei lignite
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10406228/
https://www.ncbi.nlm.nih.gov/pubmed/37549159
http://dx.doi.org/10.1371/journal.pone.0289328
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