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无烟煤的分子结构特征分析及分子模型构建。

Molecular structure characterization analysis and molecular model construction of anthracite.

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. 2022 Sep 28;17(9):e0275108. doi: 10.1371/journal.pone.0275108. eCollection 2022.

DOI:10.1371/journal.pone.0275108
PMID:36170645
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9703969/
Abstract

Coal is the largest non-renewable energy as well as an important basic energy and industrial raw material. Thus, correctly understanding the molecular structure characteristics of coal has important theoretical value for realizing carbon neutralization. In this work, we clarified the molecular structure characteristics of anthracite, where the organic matter in anthracite was characterized and analyzed by industrial/elemental analysis, FTIR, XPS, XRD and solid 13C NMR. The ratio of bridge carbon to the perimeter carbon of anthracite was 0.38, and the degree of condensation in the aromatic structure was high. Nitrogen in coal primarily exists in the form of pyridine and pyrrole. Based on the information on functional group composition, the carbon skeleton structure, and surface element composition, a molecular structure model of Yangquan anthracite could be constructed, where the molecular formula was C208H162O12N4. This study may serve as a reference for researchers in this field to consult and refer to the construction ideas and methods of molecular structure models of different coal samples.

摘要

煤炭是最大的不可再生能源，也是重要的基础能源和工业原料。因此，正确认识煤的分子结构特征对于实现碳中性具有重要的理论价值。在这项工作中，我们阐明了无烟煤的分子结构特征，通过工业/元素分析、FTIR、XPS、XRD 和固态 13C NMR 对无烟煤中的有机质进行了特征和分析。无烟煤中环烷碳与边碳的比例为 0.38，芳构化程度较高。煤中的氮主要以吡啶和吡咯的形式存在。基于官能团组成、碳骨架结构和表面元素组成的信息，可以构建阳泉无烟煤的分子结构模型，其分子式为 C208H162O12N4。本研究可为该领域的研究人员提供参考，为构建不同煤样的分子结构模型提供思路和方法。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bb59/9703969/363d4de3b43c/pone.0275108.g013.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bb59/9703969/d3126806023a/pone.0275108.g009.jpg
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