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构建并优化铁北褐煤大分子结构模型。

Construction and optimization of macromolecular structure model of Tiebei lignite.

机构信息

College of Safety Science and Engineering, Liaoning Technical University, Fuxin, Liaoning, China.

Ministry of Education, Key Laboratory of Mine Thermal Power Disaster and Prevention, Fuxin, Liaoning, China.

出版信息

PLoS One. 2023 Aug 7;18(8):e0289328. doi: 10.1371/journal.pone.0289328. eCollection 2023.

DOI:10.1371/journal.pone.0289328
PMID:37549159
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10406228/
Abstract

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 13C nuclear magnetic resonance (13C 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 Xbp 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 C190H161O57N2, and the 13C 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.

摘要

掌握煤的分子结构对于煤炭的有效利用非常重要。为了详细研究铁北褐煤的微观结构特征，采用元素分析、固体 13C 核磁共振（13C NMR）、傅里叶变换红外（FT-IR）光谱、X 射线光电子能谱（XPS）和 X 射线衍射（XRD）对其分子结构进行了表征。结果表明，铁北褐煤的芳香碳含量为 51.98%，芳香碳结构主要由苯和萘组成，芳环桥头碳与周围碳 Xbp 的比值为 0.14。氧存在于苯酚、醚、羰基和羧基中；含氮结构主要以吡咯和吡啶的形式存在；硫主要以噻吩硫的形式存在；芳香取代主要以三取代的形式存在。铁北褐煤大分子结构模型的分子式为 C190H161O57N2，模型的 13C NMR 谱与实验结果吻合较好，充分验证了铁北褐煤大分子结构模型的准确性。构建铁北褐煤的大分子结构模型对于直观了解铁北褐煤的分子结构特征具有重要意义，为褐煤自燃等灾害的微观机理研究和防治提供了理论支撑和指导。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/55f7/10406228/28318736ea98/pone.0289328.g014.jpg
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Molecular Model Construction of the Dense Medium Component Scaffold in Coal for Molecular Aggregate Simulation.
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