|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 Publication||COMBUSTION AND FLAME
|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.|
Synchrotron Vuv Photoionization Mass Spectrometry
Synchrotron Vuv Photoionization
|Funding Organization||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.
|Corresponding Author||Qi, F; Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China.|
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.
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.
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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