Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation
文献类型：期刊论文
| 作者 | Liu, Han1,3; Liang, Jinhu4; He, Ruining4; Li, Xiaoxia1,3; Zheng, Mo1,3; Ren, Chunxing3; An, Gaojun2; Xu, Ximeng2; Zheng, Zhe2 |
| 刊名 | COMBUSTION AND FLAME
 |
| 出版日期 | 2022-03-01 |
| 卷号 | 237页码:12 |
| 关键词 | JP-10 ReaxFF MD Shock tube Pyrolysis mechanism |
| ISSN号 | 0010-2180 |
| DOI | 10.1016/j.combustflame.2021.111865 |
| 英文摘要 | This paper reports the overall reaction mechanism of JP-10 pyrolysis obtained in large-scale reactive molecular dynamics simulations employing the force field of ReaxFF CHO-2008. The C < 5 products obtained from the simulations are basically consistent with what detected using varied experimental techniques reported in literature. Particularly, the product evolution tendency of methane, ethane, ethylene, propylene, acetylene, allene,1 -butene, propyne, 1,3-butadiene, cyclopentadiene with temperature is in good agreement with the results of single-pulse shock tube experiment performed in this work. The simulation results indicate that JP-10 pyrolysis reactions can be divided into three stages on basis of the evolution of total radicals, namely, the initial ring-openning through C -C bond homolysis in stage I, the initiation and growth of chain radicals through beta-scission reactions as well as some of the chain propagation via C -H bond scission in stage II, the chain propagation through C -H bond cleavage and the chain termination reactions in stage III. The C 5 H 7 center dot and C 3 H 5 center dot radicals were found playing dominant role in the reaction propagation. The obtained initial reaction sites of JP-10 pyrolysis are ranked as: B3 > B4 > B2 > B5 > B1 > B6 > B7 that will not be significantly affected by temperature. The obtained aromatic hydrocarbons in simulations and the increasing C/H ratio with temperature and time during the three pyrolysis stages exhibit the coking tendency during JP-10 pyrolysis. (c) 2021 The Combustion Institute. Published by Elsevier Inc. All rights reserved. |
| WOS关键词 | FORCE-FIELD ; THERMAL-DECOMPOSITION ; REAXFF ; COMBUSTION ; CRACKING ; COAL ; CHEMISTRY ; KINETICS ; MODEL ; FUELS |
| 资助项目 | National Natural Science Foundation of China[21373227] ; National Natural Science Foundation of China[91641102] |
| WOS研究方向 | Thermodynamics ; Energy & Fuels ; Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000735880500010 |
| 出版者 | ELSEVIER SCIENCE INC |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/51543]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Li, Xiaoxia; An, Gaojun |
| 作者单位 | 1.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China 2.Beijing Inst New Energy Technol, Beijing 102300, Peoples R China 3.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 4.North Univ China, Sch Environm & Safety Engn, Taiyuan 030051, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Han,Liang, Jinhu,He, Ruining,et al. Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation[J]. COMBUSTION AND FLAME,2022,237:12. |
| APA | Liu, Han.,Liang, Jinhu.,He, Ruining.,Li, Xiaoxia.,Zheng, Mo.,...&Zheng, Zhe.(2022).Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation.COMBUSTION AND FLAME,237,12. |
| MLA | Liu, Han,et al."Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation".COMBUSTION AND FLAME 237(2022):12. |
入库方式： OAI收割
来源：过程工程研究所
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