A comprehensive experimental and kinetic modeling study of n -propylbenzene combustion

Wenhao Yuan, Yuyang Li, Philippe Dagaut, Yizun Wang, Zhandong Wang, Fei Qi

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This work presents a comprehensive experimental and kinetic modeling study on the combustion of n-propylbenzene. Flow reactor pyrolysis of n-propylbenzene at 0.04, 0.2 and 1 atm and laminar premixed flames of n-propylbenzene at 0.04 atm with equivalence ratios of 0.75 and 1.00 were investigated with synchrotron vacuum ultraviolet photoionization mass spectrometry. Jet stirred reactor (JSR) oxidation of n-propylbenzene at 10 atm with equivalence ratios of 0.5, 1.0, 1.5 and 2.0 was investigated with gas chromatography. A detailed kinetic model for n-propylbenzene combustion with 340 species and 2069 reactions was developed and validated against the data measured in this work. Model analyses such as rate of production analysis and sensitivity analysis were also performed to reveal the key pathways in the consumption of fuel and formation of polycyclic aromatic hydrocarbons (PAHs). The analysis results demonstrate that the benzylic Csingle bondC bond dissociation reaction is crucial for the decomposition of n-propylbenzene in the pyrolysis and rich flame. Low temperature oxidation reactions play important roles in the high pressure JSR oxidation of n-propylbenzene. In addition, the formation pathways of PAHs are strongly related to the fuel structure, especially for the formation of bicyclic PAHs such as indene and naphthalene. Furthermore, the present model was also validated against previous experimental data of n-propylbenzene combustion under a wide range of conditions, including ignition delay times, laminar flame speeds, extinction strain rates, speciation profiles in atmospheric pressure JSR oxidation, flow reactor oxidation and high pressure shock tube pyrolysis and oxidation.
Original languageEnglish (US)
Pages (from-to)178-192
Number of pages15
JournalCombustion and Flame
StatePublished - Sep 5 2017

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research at SJTU leading to these results has received funding from National Natural Science Foundation of China (51622605, 91541201, 91641205), National Postdoctoral Program for Innovative Talents (BX201600100) and China Postdoctoral Science Foundation (2016M600312). The authors are also grateful to Dr. K. Mati, Dr. Jiuzhong Yang and Dr. Zhanjun Cheng for technical assistance.


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