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Title:
An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure
Author: Wang ZD; Cheng ZJ; Yuan WH; Cai JH; Zhang LD; Zhang F; Qi F; Wang J(王晶)
Source: COMBUSTION AND FLAME
Issued Date: 2012-07-01
Volume: 159, Issue:7, Pages:2243-2253
Abstract: The 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.
Keyword: Cyclohexane 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
Language: 英语
Indexed Type: SCI ; EI
Corresponding Author: Qi, F ; Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China.
Correspondent Email: fqi@ustc.edu.cn
Related URLs: 查看原文
WOS ID: WOS:000304213700003
ISSN: 0010-2180
Rank: [Wang, Zhandong;Cheng, Zhanjun; Yuan, Wenhao; Cai, Jianghuai; Zhang, Lidong; Zhang, Feng; Qi, Fei] Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China; [Wang, Zhandong; Cheng, Zhanjun; Yuan, Wenhao; Cai, Jianghuai; Qi, Fei] Univ Sci & Technol China, State Key Lab Fire Sci, Hefei 230026, Anhui, Peoples R China; [Wang, Jing] Chinese Acad Sci, Inst Mech, Beijing 100190, Peoples R China
Subject: 流体力学::实验流体力学
Department: LHD超声速燃烧
Classification: 一类
Citation statistics:
Content Type: 期刊论文
URI: http://dspace.imech.ac.cn/handle/311007/46550
Appears in Collections:高温气体动力学国家重点实验室_期刊论文

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Recommended Citation:
Wang ZD,Cheng ZJ,Yuan WH,et al. An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure[J]. COMBUSTION AND FLAME,2012-07-01,159(7):2243-2253.
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