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Exploring the Low-Temperature Oxidation Chemistry of Cyclohexane in a Jet-Stirred Reactor: an Experimental and Kinetic Modeling Study
Jia-biao Zou,Wei Li,Li-li Ye,Xiao-yuan Zhang,Yu-yang Li*,Jiu-zhong Yang,Fei Qi*
Author NameAffiliationE-mail
Jia-biao Zou Key Laboratory for Power Machinery and Engineering of MOE, Shanghai Jiao Tong University, Shanghai 200240, China  
Wei Li Key Laboratory for Power Machinery and Engineering of MOE, Shanghai Jiao Tong University, Shanghai 200240, China  
Li-li Ye Key Laboratory for Power Machinery and Engineering of MOE, Shanghai Jiao Tong University, Shanghai 200240, China  
Xiao-yuan Zhang Key Laboratory for Power Machinery and Engineering of MOE, Shanghai Jiao Tong University, Shanghai 200240, China;Collaborative Innovation Center for Advanced Ship and Deep-Sea Exploration(CISSE), Shanghai 200240, China  
Yu-yang Li* Key Laboratory for Power Machinery and Engineering of MOE, Shanghai Jiao Tong University, Shanghai 200240, China;Collaborative Innovation Center for Advanced Ship and Deep-Sea Exploration(CISSE), Shanghai 200240, China yuygli@sjtu.edu.cn 
Jiu-zhong Yang National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China  
Fei Qi* Key Laboratory for Power Machinery and Engineering of MOE, Shanghai Jiao Tong University, Shanghai 200240, China;Collaborative Innovation Center for Advanced Ship and Deep-Sea Exploration(CISSE), Shanghai 200240, China fqi@sjtu.edu.cn 
Abstract:
We report the investigation on the low-temperature oxidation of cyclohexane in a jet-stirred reactor over 500-742 K. Synchrotron vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS) was used for identifying and quantifying the oxidation species. Major products, cyclic olefins, and oxygenated products including reactive hydroperoxides and high oxygen compounds were detected. Compared with n-alkanes, a narrow low-temperature window (~80 K) was observed in the low-temperature oxidation of cyclohexane. Besides, a kinetic model for cyclohexane oxidation was developed based on the CNRS model[Combust. Flame 160, 2319 (2013)], which can better capture the experimental results than previous models. Based on the modeling analysis, the 1,5-H shift dominates the crucial isomerization steps of the first and second O2 addition products in the low-temperature chain branching process of cyclohexane. The negative temperature coefficient behavior of cyclohexane oxidation results from the reduced chain branching due to the competition from chain inhibition and propagation reactions, i.e. the reaction between cyclohexyl radical and O2 and the decomposition of cyclohexylperoxy radical, both producing cyclohexene and HO2 radical, as well as the decomposition of cyclohexylhydroperoxy radical producing hex-5-en-1-al and OH radical.
Key words:  Cyclohexane  Low-temperature oxidation  Synchrotron vacuum ultraviolet photoionization mass spectrometry  Kinetic model  Negative temperature coefficient behavior
FundProject:The work was supported by the National Natural Science Foundation of China (No.91641205, No.51622605, No.91541201) and the Shanghai Science and Technology Committee (No.17XD1402000). The technical assistance from Mr. Yitong Zhai and Mr. Chuangchuang Cao from National Synchrotron Radiation Laboratory is deeply appreciated.
环己烷在射流搅拌反应器中的低温氧化动力学初探:实验和动力学模型研究
邹家标,李伟,叶莉莉,张晓愿,李玉阳*,杨玖重,齐飞*
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DOI:10.1063/1674-0068/31/cjcp1806135
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