Pyrolytic stage evolution mechanism of Zhundong coal based on reaction consistency analysis of mono/multi molecular models
文献类型：期刊论文
| 作者 | Xin, Haihui1,2; Zhou, Banghao1,2; Tian, Wenjiang1,2; Qi, Xu-yao1,2; Zheng, Mo3,4; Lu, Wei5; Yang, He6; Zhong, Xiaoxing1,2; Wang, Deming1,2 |
| 刊名 | FUEL
 |
| 出版日期 | 2023-02-01 |
| 卷号 | 333页码:17 |
| ISSN号 | 0016-2361 |
| 关键词 | Coal pyrolysis ReaxFF Coal fire Reaction pathway |
| DOI | 10.1016/j.fuel.2022.126371 |
| 英文摘要 | Zhundong coalfield is the largest coalfield in China and the unclear stage evolution mechanism of Zhundong coal pyrolysis is the key factor restricting its coal fire control. Here, the monomolecular model (299 atoms) and large-scale multimolecular model (5083 atoms) were constructed for Liu huanggou (LHG) coal from Zhundong coalfield. The pyrolysis processes of the two models were calculated by ReaxFF MD method. Based on the re-action consistency analysis, the reaction paths tracing on pyrolysis stage evolution and toxic gases formation mechanisms were obtained. The LHG coal pyrolysis process is mainly because of the breakages of the ether oxygen bridge bonds, thioether bridge bonds and aliphatic hydrocarbon bridge bonds. It begins with the shed-ding of small molecules and then undergoes the thermal decomposition of the main structure and pyrolytic fragments. During the pyrolysis process, the LHG coal has constantly broken out tars, gases and other key products, accompanied by a large number of free radicals and intermediates produced. The main sources of CO are the active reaction sites where the carbonyl group and the carboxyl group located; H2S is directly produced from the sulfhydryl group. The research results will guide the staged control and directional transformation of coal fire. |
| WOS关键词 | SPONTANEOUS COMBUSTION ; QUANTUM-CHEMISTRY ; FUNCTIONAL-GROUPS ; REAXFF MD ; LIGNITE ; SIMULATION ; VOLATILES ; OXIDATION |
| 资助项目 | National Natural Science Foundation of China ; Independent Research Project of State Key Laboratory of Coal Resources and Safe Mining, CUMT ; [52174220] ; [52130411] ; [51774276] ; [SKLCRSM19X0013] |
| WOS研究方向 | Energy & Fuels ; Engineering |
| 语种 | 英语 |
| 出版者 | ELSEVIER SCI LTD |
| WOS记录号 | WOS:000880838100003 |
| 资助机构 | National Natural Science Foundation of China ; Independent Research Project of State Key Laboratory of Coal Resources and Safe Mining, CUMT |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/55543]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Xin, Haihui; Zhou, Banghao |
| 作者单位 | 1.China Univ Min & Technol, State Key Lab Coal Resources & Safe Min, Xuzhou, Jiangsu, Peoples R China 2.China Univ Min & Technol, Fac Safety Engn, Xuzhou 221116, Jiangsu, Peoples R China 3.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 4.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing 100190, Peoples R China 5.Anhui Univ Sci & Technol, Coll Safety Sci & Engn, Huainan 232001, Anhui, Peoples R China 6.Dalian Univ Technol, Inst Coal Chem Engn, Sch Chem Engn, State Key Lab Fine Chem, Dalian 116024, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xin, Haihui,Zhou, Banghao,Tian, Wenjiang,et al. Pyrolytic stage evolution mechanism of Zhundong coal based on reaction consistency analysis of mono/multi molecular models[J]. FUEL,2023,333:17. |
| APA | Xin, Haihui.,Zhou, Banghao.,Tian, Wenjiang.,Qi, Xu-yao.,Zheng, Mo.,...&Wang, Deming.(2023).Pyrolytic stage evolution mechanism of Zhundong coal based on reaction consistency analysis of mono/multi molecular models.FUEL,333,17. |
| MLA | Xin, Haihui,et al."Pyrolytic stage evolution mechanism of Zhundong coal based on reaction consistency analysis of mono/multi molecular models".FUEL 333(2023):17. |
入库方式： OAI收割
来源：过程工程研究所
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