Chemical Industry and Engineering Progress ›› 2020, Vol. 39 ›› Issue (S2): 142-151.DOI: 10.16085/j.issn.1000-6613.2020-0286

• Energy processes and technology • Previous Articles     Next Articles

Molecular structures and comparative analysis of macerals of vitrinite and inertinite for Qinghua coal, Ningxia

Qiang WANG(), Ning MAO, Yan YANG, Jinpeng ZHANG, Hongcun BAI()   

  1. State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, Ningxia, China
  • Received:2020-03-02 Online:2020-11-17 Published:2020-11-20
  • Contact: Hongcun BAI

宁夏庆华煤镜质组和惰质组显微组分的分子结构及对比分析

王强(), 毛宁, 杨妍, 张金鹏, 白红存()   

  1. 省部共建煤炭高效利用与绿色化工国家重点实验室,化学化工学院,宁夏大学, 宁夏 银川 750021
  • 通讯作者: 白红存
  • 作者简介:王强(1994—),男,硕士研究生,研究方向为煤化工。E-mail:1901136645@qq.com
  • 基金资助:
    宁夏自然科学基金(2020AAC03018);宁夏重点研发计划重大科技项目(2018BCE01002);宁夏高等学校一流学科建设项目(NXYLXK2017A04)

Abstract:

The macerals of Qinghua coal in Ningxia were separated by density gradient centrifugation to obtain vitrinite and inertinite. The physical properties of different macerals were characterized by elemental analysis, X-ray photoelectron spectroscopy (XPS), solid 13C nuclear magnetic resonance (13C NMR), Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) technology. Further, based on the statistical average molecular structure approximation combined with molecular modeling calculations, the molecular structures of vitrinite and inertinite for Qinghua coal can be expressed as C269H196N4O13S and C255H179N3O14S, respectively. Through the verification of FTIR and 13C NMR spectra, the molecular structure of different macerals was described. The molecular models and structural parameters of two macerals were compared and analyzed systematically, and it found that the aromatic carbon percentage of vitrinite and inertinite were 51.95 and 62.16, respectively. In the vitrinite model, the number of aromatic carbon structure is less, the fatty carbon structure is rich, the unsaturation is smaller, and the reduction degree is the largest. While in the inertinite model, the number of aromatic carbon structure is the largest, the number of fatty carbon structure is small, the unsaturation is the largest, and the degree of coalification is high. Furthermore, the vitrinite is the main component of raw coal because of its high content. The content of inertinite is low and the condensation degree of macromolecular structure is high, which is distributed in the matrix of vitrinite.

Key words: coal, macerals, model, computer simulation, kinetics

摘要:

使用密度梯度离心法对宁夏庆华煤的显微组分进行分离,获得煤的镜质组和惰质组。通过元素分析、X射线光电子能谱(XPS)、固体13C核磁共振(13C NMR)技术、傅里叶变换红外光谱(FTIR)和X射线衍射(XRD)技术等表征手段对不同显微组分进行物性表征。进一步基于统计平均的分子结构近似结合分子模拟计算,确定庆华煤镜质组和惰质组显微组分的分子结构可分别表示为C269H196N4O13S和C255H179N3O14S。通过FTIR光谱与13C NMR光谱验证,从而实现了不同显微组分的分子结构描述。对两种显微组分的分子模型和结构参数进行了系统对比分析,发现镜质组的芳碳百分数为51.95,惰质组的芳碳百分数为62.16。镜质组模型中芳碳结构数目较少,脂肪碳结构丰富,不饱和度较小,还原度最大。惰质组模型中芳碳结构数量最大,脂肪碳结构数目少,不饱和度最大,煤化程度高。镜质组在原煤中含量高,是原煤的主要组成。惰质组的含量少且大分子结构缩合度高,分布在镜质组构成的基体中。

关键词: 煤, 显微组分, 模型, 计算机模拟, 动力学

CLC Number: 

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