TY - JOUR
T1 - Understanding benzene formation pathways in pyrolysis of two C 6 H 10 isomers
T2 - Cyclohexene and 1,5-hexadiene
AU - Wang, Jiaxing
AU - Sun, Wenyu
AU - Wang, Guoqing
AU - Fan, Xiaoyun
AU - Lee, Yin Yu
AU - Law, Chung K.
AU - Qi, Fei
AU - Yang, Bin
N1 - Funding Information:
This study is supported by the National Natural Science Foundation of China ( 91741109 , 91541113 ). The authors gratefully acknowledge National Synchrotron Radiation Research Center (NSRRC) of Taiwan for the beam time and support of the experiments.
PY - 2019
Y1 - 2019
N2 - To explore the fuel isomeric effects on the benzene formation pathways, the pyrolysis of two C 6 H 10 isomers, cyclohexene (cC 6 H 10 ) and 1,5-hexadiene (C 6 H 10 -15), was investigated by using molecular-beam mass spectrometry with tunable synchrotron radiation as the ionization source. The isomer-resolved pyrolysis intermediates, including some key radicals, were clearly identified and quantified at different temperatures for both fuels. A new kinetic model was developed and validated against the experimental results. The fuel-specific intermediates pools, the dominant fuel destruction pathways, as well as specific reactions channels leading towards benzene formations under pyrolysis conditions were revealed through experimental and modeling efforts. The elimination reaction (cC 6 H 10 ?=?C 2 H 4 ? +?C 4 H 6 ) and the bond fission (C 6 H 10 -15?=?C 3 H 5 -A?+?C 3 H 5 -A) dominate the consumption of cC 6 H 10 and C 6 H 10 -15, respectively. Although the fuel structures of cC 6 H 10 and C 6 H 10 -15 and their corresponding intermediate pools are quite different, the stepwise dehydrogenation reactions via cyclohexadiene isomers contribute to the majority of the benzene formation in the pyrolysis of both fuels. The recombination between the propargyl radical (C 3 H 3 ) and allyl radical (C 3 H 5 -A) also contributes to benzene formation in the case of C 6 H 10 -15, while the C 4 ? +?C 2 pathway provides a small amount of benzene in the case of cC 6 H 10 .
AB - To explore the fuel isomeric effects on the benzene formation pathways, the pyrolysis of two C 6 H 10 isomers, cyclohexene (cC 6 H 10 ) and 1,5-hexadiene (C 6 H 10 -15), was investigated by using molecular-beam mass spectrometry with tunable synchrotron radiation as the ionization source. The isomer-resolved pyrolysis intermediates, including some key radicals, were clearly identified and quantified at different temperatures for both fuels. A new kinetic model was developed and validated against the experimental results. The fuel-specific intermediates pools, the dominant fuel destruction pathways, as well as specific reactions channels leading towards benzene formations under pyrolysis conditions were revealed through experimental and modeling efforts. The elimination reaction (cC 6 H 10 ?=?C 2 H 4 ? +?C 4 H 6 ) and the bond fission (C 6 H 10 -15?=?C 3 H 5 -A?+?C 3 H 5 -A) dominate the consumption of cC 6 H 10 and C 6 H 10 -15, respectively. Although the fuel structures of cC 6 H 10 and C 6 H 10 -15 and their corresponding intermediate pools are quite different, the stepwise dehydrogenation reactions via cyclohexadiene isomers contribute to the majority of the benzene formation in the pyrolysis of both fuels. The recombination between the propargyl radical (C 3 H 3 ) and allyl radical (C 3 H 5 -A) also contributes to benzene formation in the case of C 6 H 10 -15, while the C 4 ? +?C 2 pathway provides a small amount of benzene in the case of cC 6 H 10 .
KW - 1,5-Hexadiene
KW - Benzene formation
KW - Cyclohexene
KW - Molecular-beam mass spectrometry
KW - Pyrolysis
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U2 - 10.1016/j.proci.2018.05.051
DO - 10.1016/j.proci.2018.05.051
M3 - Article
AN - SCOPUS:85048721062
SN - 1540-7489
VL - 37
SP - 1091
EP - 1098
JO - Proceedings of the Combustion Institute
JF - Proceedings of the Combustion Institute
IS - 1
ER -