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An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure
Wang ZD; Cheng ZJ; Yuan WH; Cai JH; Zhang LD; Zhang F; Qi F; Wang J(王晶); Qi, F; Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China.
Source PublicationCOMBUSTION AND FLAME
2012-07-01
Volume159Issue:7Pages:2243-2253
ISSN0010-2180
AbstractThe pyrolysis of cyclohexane at low pressure (40 mbar) was studied in a plug flow reactor from 950 to 1520 K by synchrotron VUV photoionization mass spectrometry. More than 30 species were identified by measurement of photoionization efficiency (PIE) spectra, including some radicals like methyl, propargyl, allyl and cyclopentadienyl radicals, and stable products (e.g., 1-hexene, benzene and some aromatics). Among all the products, 1-hexene is formed at the lowest temperature, indicating that the isomerization of cyclohexane to 1-hexene is the dominant initial decomposition channel under the condition of our experiment. We built a kinetic model including 148 species and 557 reactions to simulate the experimental results. The model satisfactorily reproduced the mole fraction profiles of most pyrolysis products. The rate of production (ROP) analysis at 1360 and 1520 K shows that cyclohexane is consumed mainly through two reaction sequences: cyclohexane -> 1-hexene -> allyl radical + n-propyl radical, and cyclohexane -> cyclohexyl -> radical hex-5-en-1-yl radical that further decomposes to 1,3-butadiene via hex-1-en-3-yl and but-3-en-1-yl radicals. Besides the stepwise dehydrogenation of cyclohexane, C3 + C3 channels, i.e. C3H3 + C3H3 and C3H3 + aC(3)H(5) also have important contribution to benzene formation. The simulation reveals that C3H3 + C3H3 = phenyl + H reaction is the key step for other aromatics formation, i.e. toluene, phenylacetylene, styrene, ethylbenzene and indene in this work.
KeywordCyclohexane Pyrolysis Synchrotron Vuv Photoionization Mass Spectrometry Kinetic Modeling 1-hexene Benzene Formation Photoionization Cross-sections Synchrotron Vuv Photoionization Low-temperature Oxidation Mass-spectrometry Propargyl Radicals Shock-tube Thermal-decomposition Hydrocarbon Growth Organic-molecules Reaction Pathways
Subject Area实验流体力学
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Indexed BySCI ; EI
Language英语
WOS IDWOS:000304213700003
Funding OrganizationAuthors are grateful for the reviewers' insightful suggestions and the funding support from National Basic Research Program of China (973 Program) (2012CB719701), Natural Science Foundation of China (10979067 and 50925623), and Chinese Academy of Sciences.
DepartmentLHD超声速燃烧
Classification一类
Citation statistics
Cited Times:56[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/46550
Collection高温气体动力学国家重点实验室
Corresponding AuthorQi, F; Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China.
Recommended Citation
GB/T 7714
Wang ZD,Cheng ZJ,Yuan WH,et al. An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure[J]. COMBUSTION AND FLAME,2012,159(7):2243-2253.
APA Wang ZD.,Cheng ZJ.,Yuan WH.,Cai JH.,Zhang LD.,...&Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China..(2012).An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure.COMBUSTION AND FLAME,159(7),2243-2253.
MLA Wang ZD,et al."An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure".COMBUSTION AND FLAME 159.7(2012):2243-2253.
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