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A multi-channel reaction model study of key primary and secondary active groups in the low-temperature oxidation process of coal

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  • Huang, Jiliang
  • Tan, Bo
  • Gao, Liyang
  • Shao, Zhuangzhuang
  • Wang, Haiyan
  • Chen, Zhen

Abstract

To investigate the reaction pathways of key reactive groups in coal when coal undergoes oxidation at low temperatures, the start-up stage of the reaction pathways, and the evolution of free radicals and functional groups. Firstly, according to the similarity in the types of groups, this paper classifies many reactive groups in coal and uses GaussView 6.0 to construct molecular models of primary (-CH3, –OH, –CHO, –COOH) and secondary (-R∙, –C(O)∙, –COO∙, ∙OOH) groups. Then the reaction channels of primary and secondary groups were built and verified based on the similarity of the reaction forms of the groups. The results show that both primary and secondary groups have "dual channel reactions" when coal undergoes oxidation. Channel A of the primary group reacts with O2 with a start-up stage of 70∼200 °C, and channel B reacts with ∙OH with a start-up stage of 30∼70 °C; channel C of the secondary group reacts with O2 at about 30 °C and channel D reacts with self-decomposition with a start-up stage of 70∼200 °C. The results show that oxygen insulation and cooling can be adopted according to channels A and C. Channels B, C, and D eliminate R∙ and ∙OH to efficiently prevent and control coal spontaneous combustion(CSC).

Suggested Citation

  • Huang, Jiliang & Tan, Bo & Gao, Liyang & Shao, Zhuangzhuang & Wang, Haiyan & Chen, Zhen, 2023. "A multi-channel reaction model study of key primary and secondary active groups in the low-temperature oxidation process of coal," Energy, Elsevier, vol. 283(C).
  • Handle: RePEc:eee:energy:v:283:y:2023:i:c:s036054422302426x
    DOI: 10.1016/j.energy.2023.129032
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    References listed on IDEAS

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    1. Zhao, Jingyu & Deng, Jun & Chen, Long & Wang, Tao & Song, Jiajia & Zhang, Yanni & Shu, Chi-Min & Zeng, Qiang, 2019. "Correlation analysis of the functional groups and exothermic characteristics of bituminous coal molecules during high-temperature oxidation," Energy, Elsevier, vol. 181(C), pages 136-147.
    2. Li, Jinhu & Lu, Wei & Li, Jinliang & Yang, Yongliang & Li, Zenghua, 2023. "Mutual conversion of active sites and oxygen-containing functional groups during low-temperature oxidation of coal," Energy, Elsevier, vol. 272(C).
    3. Li, Jinhu & Li, Zenghua & Yang, Yongliang & Duan, Yujian & Xu, Jun & Gao, Ruiting, 2019. "Examination of CO, CO2 and active sites formation during isothermal pyrolysis of coal at low temperatures," Energy, Elsevier, vol. 185(C), pages 28-38.
    4. Zhang, Yanni & Shu, Pan & Deng, Jun & Duan, Zhengxiao & Li, Lele & Zhang, Lulu, 2022. "Analysis of oxidation pathways for characteristic groups in coal spontaneous combustion," Energy, Elsevier, vol. 254(PA).
    5. Bai, Zhongze & Jiang, Xi Zhuo & Luo, Kai H., 2022. "Effects of water on pyridine pyrolysis: A reactive force field molecular dynamics study," Energy, Elsevier, vol. 238(PB).
    6. Guo, Shengli & Yan, Zhuo & Yuan, Shujie & Weile Geng,, 2021. "Inhibitory effect and mechanism of l-ascorbic acid combined with tea polyphenols on coal spontaneous combustion," Energy, Elsevier, vol. 229(C).
    7. Pan, Rongkun & Li, Cong & Chao, Jiangkun & Hu, Daimin & Jia, Hailin, 2023. "Thermal properties and microstructural evolution of coal spontaneous combustion," Energy, Elsevier, vol. 262(PA).
    8. Lanjun Zhang & Yujia Han & Dexin Xu & Qin Jiang & Haihui Xin & Chenhui Fu & Wenjing He, 2022. "Study on the Reaction Path of -CH 3 and -CHO Functional Groups during Coal Spontaneous Combustion: Quantum Chemistry and Experimental Research," Energies, MDPI, vol. 15(13), pages 1-16, July.
    9. Meng, Xianliang & Sun, Jiali & Chu, Ruizhi & Fan, Lulu & Jiang, Xiaofeng & Tang, Ludeng & Zheng, Donglin, 2023. "Effect of active functional groups in coal on the release behavior of small molecule gases during low-temperature oxidation," Energy, Elsevier, vol. 273(C).
    10. Song, Bobo & Zhai, Xiaowei & Ma, Teng & Wang, Bo & Hao, Le & Zhou, Yujie, 2023. "Effect of water immersion on pore structure of bituminous coal with different metamorphic degrees," Energy, Elsevier, vol. 274(C).
    11. Xin, Haihui & Tian, Wenjiang & Zhou, Banghao & Qi, Xu-yao & Li, Jianfeng & Wu, Jinfeng & Wang, De-ming, 2023. "Pore structure evolution and oxidation characteristic change of coal treated with liquid carbon dioxide and liquid nitrogen," Energy, Elsevier, vol. 268(C).
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    3. Huang, Jiliang & Tan, Bo & Gao, Liyang & Fan, Long & Shao, Zhuangzhuang & Wang, Haiyan & Qi, Qingjie, 2024. "Study on the evolution characteristics of molecular surface active sites of low-rank coal in low-temperature oxidation stage," Energy, Elsevier, vol. 294(C).

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