CAS OpenIR
Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation
Liu, Han1,2; Liang, Jinhu3; He, Ruining3; Li, Xiaoxia1,2; Zheng, Mo1,2; Ren, Chunxing1; An, Gaojun4; Xu, Ximeng4; Zheng, Zhe4
2022-03-01
Source PublicationCOMBUSTION AND FLAME
ISSN0010-2180
Volume237Pages:12
AbstractThis 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.
KeywordJP-10 ReaxFF MD Shock tube Pyrolysis mechanism
DOI10.1016/j.combustflame.2021.111865
Language英语
WOS KeywordFORCE-FIELD ; THERMAL-DECOMPOSITION ; REAXFF ; COMBUSTION ; CRACKING ; COAL ; CHEMISTRY ; KINETICS ; MODEL ; FUELS
Funding ProjectNational Natural Science Foundation of China[21373227] ; National Natural Science Foundation of China[91641102]
WOS Research AreaThermodynamics ; Energy & Fuels ; Engineering
WOS SubjectThermodynamics ; Energy & Fuels ; Engineering, Multidisciplinary ; Engineering, Chemical ; Engineering, Mechanical
Funding OrganizationNational Natural Science Foundation of China
WOS IDWOS:000735880500010
PublisherELSEVIER SCIENCE INC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/51544
Collection中国科学院过程工程研究所
Corresponding AuthorLi, Xiaoxia; An, Gaojun
Affiliation1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China
3.North Univ China, Sch Environm & Safety Engn, Taiyuan 030051, Peoples R China
4.Beijing Inst New Energy Technol, Beijing 102300, Peoples R China
Recommended Citation
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.
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