Construction of a macromolecular structural model of Chinese lignite and analysis of its low-temperature oxidation behavior

Xianliang Meng; Mingqiang Gao; Ruizhi Chu; Zhenyong Miao; Guoguang Wu; Lei Bai; Peng Liu; Yuanfang Yan; Pengcheng Zhang

doi:10.1016/j.cjche.2017.07.009

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Construction of a macromolecular structural model of Chinese lignite and analysis of its low-temperature oxidation behavior

Energy, Resources and Environmental Technology | Updated：2026-01-06

- Construction of a macromolecular structural model of Chinese lignite and analysis of its low-temperature oxidation behavior
- Chinese Journal of Chemical Engineering Vol. 25, Issue 9, Pages: 1314-1321(2017)
- Affiliations：
  
  1. Capture and Geological Storage, Jiangsu Province(China University of Mining & Technology),Xuzhou,China,221116
  2. School of Chemical Engineering and Technology, China University of Mining & Technology,Xuzhou,China,221116
  3. Department of Chemical and Biomedical Engineering, West Virginia University, Morgantown,United States,26506
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2017.07.009
  CLC：
- Published：2017
- Accepted：
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Xianliang Meng, Mingqiang Gao, Ruizhi Chu, Zhenyong Miao, Guoguang Wu, Lei Bai, Peng Liu, Yuanfang Yan, Pengcheng Zhang. Construction of a macromolecular structural model of Chinese lignite and analysis of its low-temperature oxidation behavior[J]. , 2017, 25(9): 1314-1321.
DOI：

Xianliang Meng, Mingqiang Gao, Ruizhi Chu, Zhenyong Miao, Guoguang Wu, Lei Bai, Peng Liu, Yuanfang Yan, Pengcheng Zhang. Construction of a macromolecular structural model of Chinese lignite and analysis of its low-temperature oxidation behavior[J]. , 2017, 25(9): 1314-1321. DOI： 10.1016/j.cjche.2017.07.009.

摘要

Abstract

The aim of this paper is to analyze the change in the active structure of lignite during the process of lowtemperature oxidation by constructing a molecular structure model for lignite. Using quantum computation combined with experimental results of proximate analysis

ultimate analysis

Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS)

a structural model for the large molecular structure was constructed. By analyzing the bond lengths in the model molecule

the evolution law for the active structure of lignite was predicted for the process of low-temperature oxidation. In low-temperature oxidation

alkanes and hydroxyls are the primary active structures observed in lignite

though ether may also react. These active functional groups react with oxygen to release heat

thereby speeding up the reaction between coal and oxygen. Finally

the content of various functional groups in the process of lignite low-temperature oxidation was analyzed by infrared analysis

and the accuracy of the model was verified.

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