Study on the spontaneous combustion and oxidation mechanism of low molecular ketone compounds in coal

•The active sites of 3-pentanone molecule were determined.•The effect mechanism of 3-pentanone molecule on spontaneous combustion of coal was revealed.•The priority order of each reaction channel is Path 5 > Path 2 > Path 1 > Path 3 > Path 4. Many scholars at home and abroad mainly focus...

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Bibliographic Details
Published in:Fuel (Guildford) 2022-08, Vol.321, p.124022, Article 124022
Main Authors: Wang, Xiaobo, Deng, Hanzhong, Deng, Cunbao, Cui, Chuanbo, Shan, Yafei, Song, Zhiqiang
Format: Article
Language:English
Subjects:
Active site
Chemical bonds
Chemical reactions
Coal
Coal spontaneous combustion
Combustion
Ketones
Low molecular compound
Macromolecules
Molecular structure
Oxidation
Pentanone
Quantum chemistry
Reaction channel
Spontaneous combustion
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Summary:•The active sites of 3-pentanone molecule were determined.•The effect mechanism of 3-pentanone molecule on spontaneous combustion of coal was revealed.•The priority order of each reaction channel is Path 5 > Path 2 > Path 1 > Path 3 > Path 4. Many scholars at home and abroad mainly focus on the macromolecular structure of coal and the change of chemical bonds connecting its basic structural units in the process of coal spontaneous combustion. The effect of low molecular compounds in coal on coal spontaneous combustion and the mechanism of low molecular spontaneous combustion have not been reported. In order to solve these problems, the chemical reaction process and mechanism of low molecular compound 3-pentanone in coal spontaneous combustion were studied by using the theory of quantum chemistry. The results show that the active sites of low molecular compound 3-pentanone in coal are C3 and C10 atoms in the process of spontaneous combustion. The oxidation mechanism of 3-pentanone in coal spontaneous combustion is also revealed, and the priority order of each reaction channel is determined: Path 5 > Path 2 > Path 1 > Path 3 > Path 4. It lays a theoretical foundation for the prevention and control of coal spontaneous combustion and guides the development of low molecular spontaneous combustion inhibitors.
ISSN:0016-2361
1873-7153
DOI:10.1016/j.fuel.2022.124022