The evolution patterns of active functional groups and reaction pathways during the low-temperature oxidation process of coal
This study employed the in-situ infrared experiment (In-situ FTIR) to investigate the content changes of key active functional groups during the low-temperature oxidation process so as to obtain the transformation patterns between functional groups. Based on the quantum chemistry theory, we conducte...
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| Format: | Article |
| Language: | English |
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Emergency Management Press
2024-12-01
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| Series: | 矿业科学学报 |
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| Online Access: | http://kykxxb.cumtb.edu.cn/en/article/doi/10.19606/j.cnki.jmst.2024918 |
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| author | CHEN Xiangyuan LIU Xingyu YAO Yutong ZHAO Zining |
| author_facet | CHEN Xiangyuan LIU Xingyu YAO Yutong ZHAO Zining |
| author_sort | CHEN Xiangyuan |
| collection | DOAJ |
| description | This study employed the in-situ infrared experiment (In-situ FTIR) to investigate the content changes of key active functional groups during the low-temperature oxidation process so as to obtain the transformation patterns between functional groups. Based on the quantum chemistry theory, we conducted structural optimization, transition state configuration analysis, thermodynamic parameter calculations and intrinsic reaction coordinate (IRC) computations on the constructed coal molecular models by using GaussView 6.0 and Gaussian 16. This serves for a comprehensive understanding of the evolution patterns and reaction pathways of active functional groups during coal low-temperature oxidation at both macroscopic and microscopic levels. Results reveal that —CH3, —CH2— in coal could transform into oxygen-containing functional groups such as —CHO, —COOH, —OH during low-temperature oxidation. The reactions of key active functional groups in coal with O2 were found to be endothermic, requiring external heat input, while those with ·OH were exothermic, albeit initial dependance on the original ·OH in coal. This research contributes to the further understanding of the mechanism underlying low-temperature oxidation of coal. |
| format | Article |
| id | doaj-art-44687a7ae074451da126a78fa80ed212 |
| institution | Kabale University |
| issn | 2096-2193 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Emergency Management Press |
| record_format | Article |
| series | 矿业科学学报 |
| spelling | doaj-art-44687a7ae074451da126a78fa80ed2122025-01-14T08:46:56ZengEmergency Management Press矿业科学学报2096-21932024-12-0196998100610.19606/j.cnki.jmst.2024918kykxxb-9-6-998The evolution patterns of active functional groups and reaction pathways during the low-temperature oxidation process of coalCHEN Xiangyuan0LIU Xingyu1YAO Yutong2ZHAO Zining3Guoneng Yulin Energy Co., Ltd, Yulin Shaanxi 719000, ChinaGuoneng Yulin Energy Co., Ltd, Yulin Shaanxi 719000, ChinaSchool of Emergency Management and Safety Engineering, China University of Mining and Technology-Beijing, Beijing 100083, ChinaSchool of Emergency Management and Safety Engineering, China University of Mining and Technology-Beijing, Beijing 100083, ChinaThis study employed the in-situ infrared experiment (In-situ FTIR) to investigate the content changes of key active functional groups during the low-temperature oxidation process so as to obtain the transformation patterns between functional groups. Based on the quantum chemistry theory, we conducted structural optimization, transition state configuration analysis, thermodynamic parameter calculations and intrinsic reaction coordinate (IRC) computations on the constructed coal molecular models by using GaussView 6.0 and Gaussian 16. This serves for a comprehensive understanding of the evolution patterns and reaction pathways of active functional groups during coal low-temperature oxidation at both macroscopic and microscopic levels. Results reveal that —CH3, —CH2— in coal could transform into oxygen-containing functional groups such as —CHO, —COOH, —OH during low-temperature oxidation. The reactions of key active functional groups in coal with O2 were found to be endothermic, requiring external heat input, while those with ·OH were exothermic, albeit initial dependance on the original ·OH in coal. This research contributes to the further understanding of the mechanism underlying low-temperature oxidation of coal.http://kykxxb.cumtb.edu.cn/en/article/doi/10.19606/j.cnki.jmst.2024918spontaneous combustion of coalactive functional groupreaction pathwayquantum chemistrymolecular simulation |
| spellingShingle | CHEN Xiangyuan LIU Xingyu YAO Yutong ZHAO Zining The evolution patterns of active functional groups and reaction pathways during the low-temperature oxidation process of coal 矿业科学学报 spontaneous combustion of coal active functional group reaction pathway quantum chemistry molecular simulation |
| title | The evolution patterns of active functional groups and reaction pathways during the low-temperature oxidation process of coal |
| title_full | The evolution patterns of active functional groups and reaction pathways during the low-temperature oxidation process of coal |
| title_fullStr | The evolution patterns of active functional groups and reaction pathways during the low-temperature oxidation process of coal |
| title_full_unstemmed | The evolution patterns of active functional groups and reaction pathways during the low-temperature oxidation process of coal |
| title_short | The evolution patterns of active functional groups and reaction pathways during the low-temperature oxidation process of coal |
| title_sort | evolution patterns of active functional groups and reaction pathways during the low temperature oxidation process of coal |
| topic | spontaneous combustion of coal active functional group reaction pathway quantum chemistry molecular simulation |
| url | http://kykxxb.cumtb.edu.cn/en/article/doi/10.19606/j.cnki.jmst.2024918 |
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