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

Handle URI:
http://hdl.handle.net/10754/625758
Title:
A comprehensive experimental and kinetic modeling study of n -propylbenzene combustion
Authors:
Yuan, Wenhao; Li, Yuyang; Dagaut, Philippe; Wang, Yizun; Wang, Zhandong ( 0000-0003-1535-2319 ) ; Qi, Fei
Abstract:
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.
KAUST Department:
Clean Combustion Research Center
Citation:
Yuan W, Li Y, Dagaut P, Wang Y, Wang Z, et al. (2017) A comprehensive experimental and kinetic modeling study of n -propylbenzene combustion. Combustion and Flame 186: 178–192. Available: http://dx.doi.org/10.1016/j.combustflame.2017.08.010.
Publisher:
Elsevier BV
Journal:
Combustion and Flame
Issue Date:
5-Sep-2017
DOI:
10.1016/j.combustflame.2017.08.010
Type:
Article
ISSN:
0010-2180
Sponsors:
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.
Additional Links:
http://www.sciencedirect.com/science/article/pii/S0010218017303073
Appears in Collections:
Articles; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorYuan, Wenhaoen
dc.contributor.authorLi, Yuyangen
dc.contributor.authorDagaut, Philippeen
dc.contributor.authorWang, Yizunen
dc.contributor.authorWang, Zhandongen
dc.contributor.authorQi, Feien
dc.date.accessioned2017-10-03T12:49:38Z-
dc.date.available2017-10-03T12:49:38Z-
dc.date.issued2017-09-05en
dc.identifier.citationYuan W, Li Y, Dagaut P, Wang Y, Wang Z, et al. (2017) A comprehensive experimental and kinetic modeling study of n -propylbenzene combustion. Combustion and Flame 186: 178–192. Available: http://dx.doi.org/10.1016/j.combustflame.2017.08.010.en
dc.identifier.issn0010-2180en
dc.identifier.doi10.1016/j.combustflame.2017.08.010en
dc.identifier.urihttp://hdl.handle.net/10754/625758-
dc.description.abstractThis 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.en
dc.description.sponsorshipThe 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.en
dc.publisherElsevier BVen
dc.relation.urlhttp://www.sciencedirect.com/science/article/pii/S0010218017303073en
dc.subjectN-propylbenzeneen
dc.subjectFlow reactor pyrolysisen
dc.subjectJet stirred reactor oxidationen
dc.subjectLaminar premixed flameen
dc.subjectKinetic modelen
dc.subjectPAHs formationen
dc.titleA comprehensive experimental and kinetic modeling study of n -propylbenzene combustionen
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.identifier.journalCombustion and Flameen
dc.contributor.institutionKey Laboratory for Power Machinery and Engineering of MOE, Shanghai Jiao Tong University (SJTU), Shanghai 200240, PR Chinaen
dc.contributor.institutionCollaborative Innovation Center for Advanced Ship and Deep-Sea Exploration (CISSE), Shanghai Jiao Tong University, Shanghai 200240, PR Chinaen
dc.contributor.institutionC.N.R.S.-I.N.S.I.S., Institut de Combustion, Aérothermique, Réactivité et Environnement, 1C, Avenue de la Recherche Scientifique, 45071 Orléans Cedex 2, Franceen
dc.contributor.institutionNational Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, Anhui, PR Chinaen
kaust.authorWang, Zhandongen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.