Molecular structure modeling and comparative analysis of macerals inertinite concentrates from Lingwu and Qinghua bituminous coals

被引：0

作者：

Li H. ^{[1
]}

Wang Q. ^{[1
]}

Dai C. ^{[1
]}

Meng L. ^{[1
]}

Li N. ^{[1
]}

Xu D. ^{[2
]}

Bai H. ^{[1
]}

机构：

[1] State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan

[2] Ningxia King Ho Coal Chemical Group Co., Ltd., Wuzhong

来源：

Meitan Xuebao/Journal of the China Coal Society | 2022年 / 47卷

关键词：

bituminous coal; chemical bonding feature; macerals; model; molecular simulation; molecular structure;

D O I：

10.13225/j.cnki.jccs.2021.2019

中图分类号：

学科分类号：

摘要：

Clarification of the micro molecular structure and chemical bonding characteristics of coal from the atomic or molecular scale is the theoretical basis for realizing high-efficient and clean transformation of all elements in coal. Among various methods, the construction and analysis of coal molecular model is an important method to thoroughly understand the microstructure and reaction of coal. At present, the studies of the inertinite in coal macerals are not paid enough attention compared with those of the vitrinite. In this study, the molecular structures of inertinite enrichments of Qinghua coal (QH-I) and Lingwu coal (LW-I) were characterized, modeled and compared by using modern material characterization methods and molecular simulation technology. The chemical structure characteristics of two kinds of coal were determined, and the molecular structure models of inertinite enrichments were constructed with the QH-I C255H179N3O14S and the LW-I C244H170N4O46. The calculated and experimental spectra show that the overall fitting degree is good, indicating that the molecular structure is reasonable. The aromatic basic units in both QH-I and LW-I contain phenylnaphthalene anthracene phenanthrene. The QH-I also contains pyrene, benzo [a] anthracene and condensed naphthalene due to its high degree of coalification. The aliphatic structure of the two is mainly composed of aliphatic ring, oxygen-connected aliphatic ring and a small amount of alkyl side chain. Among them, the inertino group of Lingwu coal (LW - I) has a high oxygen content, resulting in a much greater number of oxygen-connected aliphatic rings than the inert group of Qinghua coal (QH-I), and the molecular structure is more complex. These findings reveal the structural characteristics of inertinite enrichment of two bituminous coals, which can provide a theoretical basis for thermochemical reactions such as combustion, pyrolysis and gasification. © 2022 China Coal Society. All rights reserved.

引用

页码：171 / 183

页数：12

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