An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure

	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.
发表期刊	COMBUSTION AND FLAME
	2012-07-01
卷号	159 期号:7 页码:2243-2253
ISSN	0010-2180
摘要	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.
关键词	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
学科领域	实验流体力学
URL	查看原文
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000304213700003
项目资助者	Authors 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.
课题组名称	LHD超声速燃烧
论文分区	一类
引用统计	被引频次：110[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/46550
专题	高温气体动力学国家重点实验室
通讯作者	Qi, F; Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China.
推荐引用方式 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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