Measurements of Intermediate Species in Fuel-Rich Oxidation of Ethylene, Toluene, and n-Decane

Suzuki, Shunsuke; Obuchi, Akira; Kukkadapu, Goutham; Kinoshita, Koichi; Takeda, Yoshinaka; Oguma, Mitsuharu; Tanaka, Kotaro; Pitz, William J.

doi:10.1021/acs.energyfuels.1c01786

Measurements of Intermediate Species in Fuel-Rich Oxidation of Ethylene, Toluene, and n-Decane

Journal Article · Wed Aug 25 00:00:00 EDT 2021 · Energy and Fuels

DOI:https://doi.org/10.1021/acs.energyfuels.1c01786· OSTI ID:1860895

^[1]; Obuchi, Akira ^[1]; Kukkadapu, Goutham ^[2]; Kinoshita, Koichi ^[1]; Takeda, Yoshinaka ^[1]; Oguma, Mitsuharu ^[1]; Tanaka, Kotaro ^[3]; ^[2]

National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba (Japan). Research Institute for Energy Conversion
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Ibaraki Univ., Hitachi (Japan)

Polycyclic aromatic hydrocarbons (PAHs) are important precursors to the formation of soot and are also pollutant emissions from combustion devices, including internal combustion engines. To understand the formation of PAHs, the low-molecular-weight hydrocarbon chemistry leading to their formation needs to be understood. Toward this goal, fuel-rich oxidation of three different hydrocarbons, i.e., ethylene, toluene, and n-decane, has been investigated in an atmospheric pressure flow reactor at varying temperatures (1000–1350 K), equivalence ratios (φ = 3.0–12.0), and residence times of 0.25–1.5 s. The major C₁ to C₇ intermediates, such as methane, acetylene, ethylene, allene, propyne, propylene, vinylacetylene, 1,3-butadiene, cyclopentadiene, benzene, and toluene, were quantified using a gas chromatograph equipped with a flame ionization detector. The experimental tendency of intermediate species formation, e.g., the dependence of temperature, equivalence ratio, and residence time, was similar in ethylene oxidation and n-decane oxidation. The concentrations of intermediate species up to C₄ were higher in ethylene/n-decane oxidation than toluene oxidation, while a nearly equal or larger amount of C5–C7 species was produced in toluene oxidation. The experimental data were compared with modeling results using a detailed chemical kinetic mechanism. The calculated data using the kinetic model were in agreement with the experimental results. Additionally, a comprehensive kinetic analysis on the reaction pathways of each species was conducted to assess the differences in the oxidation chemistry with the change in the structure of hydrocarbons. In particular, in-depth analysis of benzene formation was performed, elucidating that two benzene formation pathways were important in ethylene and n-decane oxidation: (1) H elimination of the 2,4-cyclohexadienyl radical produced from the isomerization of the 2,4-cyclopentadienylmethyl radical, and (2) dehydrogenation of cyclohexadiene produced from reactions of vinyl radical with 1,3-butadiene. In toluene oxidation, it was found that benzene was primarily produced from toluene through the replacement of the methyl group with hydrogen.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office; Environmental Restoration and Conservation Agency of Japan

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1860895

Report Number(s):: LLNL-JRNL-823303; 1036152

Journal Information:: Energy and Fuels, Journal Name: Energy and Fuels Journal Issue: 18 Vol. 35; ISSN 0887-0624

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (95)

Association of Short-term Exposure to Air Pollution With Mortality in Older Adults Di, Qian; Dai, Lingzhen; Wang, Yun JAMA, Vol. 318, Issue 24 https://doi.org/10.1001/jama.2017.17923	journal	December 2017
Experimental and modeling study of the oxidation of toluene Bounaceur, R.; Da Costa, I.; Fournet, R. International Journal of Chemical Kinetics, Vol. 37, Issue 1 https://doi.org/10.1002/kin.20047	journal	January 2004
Formation of polycyclic aromatics in rich premixed acetylene and ethylene flames Crittenden, B. D.; Long, Ronald Combustion and Flame, Vol. 20, Issue 3 https://doi.org/10.1016/0010-2180(73)90028-X	journal	June 1973
Soot formation in laminar premixed ethylene/air flames at atmospheric pressure Xu, F. Combustion and Flame, Vol. 108, Issue 4 https://doi.org/10.1016/S0010-2180(96)00200-3	journal	March 1997
Measured Flame Structure and Kinetics in a Fuel-Rich Ethylene Flame 11This report was prepared as an account of work sponsored by the United States Government. Neither the United States nor the Department of Energy, nor any of their employees, nor any of their contractors, subcontractors, or their employees, makes any warranty, express or applied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed or represents that its use would not infringe privately owned rights. Bhargava, Anuj; Westmoreland, Phillip R. Combustion and Flame, Vol. 113, Issue 3 https://doi.org/10.1016/S0010-2180(97)00208-3	journal	May 1998
MBMS analysis of a fuel-lean ethylene flame Bhargava, A. Combustion and Flame, Vol. 115, Issue 4 https://doi.org/10.1016/S0010-2180(98)00018-2	journal	December 1998
Experimental study of nonfuel hydrocarbons and soot in coflowing partially premixed ethylene/air flames McEnally, Charles S.; Pfefferle, Lisa D. Combustion and Flame, Vol. 121, Issue 4 https://doi.org/10.1016/S0010-2180(99)00174-1	journal	June 2000
Modeling concepts for larger carbon number alkanes: A partially reduced skeletal mechanism for n-decane oxidation and pyrolysis Zeppieri, Stephen P.; Klotz, Stephen D.; Dryer, Frederick L. Proceedings of the Combustion Institute, Vol. 28, Issue 2 https://doi.org/10.1016/S0082-0784(00)80556-1	journal	January 2000
Experimental and modeling investigation of aromatic and polycyclic aromatic hydrocarbon formation in a premixed ethylene flame Castaldi, Marco J.; Marinov, Nick M.; Melius, Carl F. Symposium (International) on Combustion, Vol. 26, Issue 1 https://doi.org/10.1016/S0082-0784(96)80277-3	journal	January 1996
Human cell mutagenicity of oxygenated, nitrated and unsubstituted polycyclic aromatic hydrocarbons associated with urban aerosols Durant, John L.; Busby, William F.; Lafleur, Arthur L. Mutation Research/Genetic Toxicology, Vol. 371, Issue 3-4 https://doi.org/10.1016/S0165-1218(96)90103-2	journal	December 1996
Detailed chemical kinetic models for the combustion of hydrocarbon fuels Simmie, John M. Progress in Energy and Combustion Science, Vol. 29, Issue 6 https://doi.org/10.1016/S0360-1285(03)00060-1	journal	January 2003
Modeling ethylene combustion from low to high pressure Carriere, T.; Westmoreland, P. R.; Kazakov, A. Proceedings of the Combustion Institute, Vol. 29, Issue 1 https://doi.org/10.1016/S1540-7489(02)80155-9	journal	January 2002
A study of benzene formation in a laminar flow reactor Skjøth-Rasmussen, M. S.; Glarborg, P.; Østberg, M. Proceedings of the Combustion Institute, Vol. 29, Issue 1 https://doi.org/10.1016/S1540-7489(02)80163-8	journal	January 2002
Effects of solvent on Fischer–Tropsch synthesis Liu, Xiaohao; Linghu, Wensheng; Li, Xiaohong Applied Catalysis A: General, Vol. 303, Issue 2 https://doi.org/10.1016/j.apcata.2006.02.009	journal	April 2006
Atmospheric polycyclic aromatic hydrocarbons: Source attribution, emission factors and regulation Ravindra, K.; Sokhi, R.; Vangrieken, R. Atmospheric Environment, Vol. 42, Issue 13 https://doi.org/10.1016/j.atmosenv.2007.12.010	journal	April 2008
High-pressure, high-temperature oxidation of toluene Sivaramakrishnan, R.; Tranter, R. S.; Brezinsky, K. Combustion and Flame, Vol. 139, Issue 4 https://doi.org/10.1016/j.combustflame.2004.09.006	journal	December 2004
PAH formation in one-dimensional premixed fuel-rich atmospheric pressure ethylbenzene and ethyl alcohol flames Ergut, Ali; Granata, Silvia; Jordan, Jude Combustion and Flame, Vol. 144, Issue 4 https://doi.org/10.1016/j.combustflame.2005.07.019	journal	March 2006
Autoignition of toluene and benzene at elevated pressures in a rapid compression machine Mittal, Gaurav; Sung, Chih-Jen Combustion and Flame, Vol. 150, Issue 4 https://doi.org/10.1016/j.combustflame.2007.04.014	journal	September 2007
Laminar flame speeds and extinction limits of preheated n-decane/O2/N2 and n-dodecane/O2/N2 mixtures Kumar, Kamal; Sung, Chih-Jen Combustion and Flame, Vol. 151, Issue 1-2 https://doi.org/10.1016/j.combustflame.2007.05.002	journal	October 2007
An experimental investigation of ethylene/O2/diluent mixtures: Laminar flame speeds with preheat and ignition delays at high pressures Kumar, K.; Mittal, G.; Sung, C. Combustion and Flame, Vol. 153, Issue 3 https://doi.org/10.1016/j.combustflame.2007.11.012	journal	May 2008
A modelling study of aromatic soot precursors formation in laminar methane and ethene flames Slavinskaya, N. A.; Frank, P. Combustion and Flame, Vol. 156, Issue 9 https://doi.org/10.1016/j.combustflame.2009.04.013	journal	September 2009
Propagation and extinction of premixed C5–C12 n-alkane flames Ji, Chunsheng; Dames, Enoch; Wang, Yang L. Combustion and Flame, Vol. 157, Issue 2 https://doi.org/10.1016/j.combustflame.2009.06.011	journal	February 2010
A shock tube study of ignition delay in the combustion of ethylene Saxena, Saumitra; Kahandawala, M. S. P.; Sidhu, Sukh S. Combustion and Flame, Vol. 158, Issue 6 https://doi.org/10.1016/j.combustflame.2010.10.011	journal	June 2011
Ignition delay times of low-vapor-pressure fuels measured using an aerosol shock tube Haylett, Daniel R.; Davidson, David F.; Hanson, Ronald K. Combustion and Flame, Vol. 159, Issue 2 https://doi.org/10.1016/j.combustflame.2011.08.021	journal	February 2012
Structure of atmospheric-pressure fuel-rich premixed ethylene flame with and without ethanol Gerasimov, Ilya E.; Knyazkov, Denis A.; Yakimov, Sergey A. Combustion and Flame, Vol. 159, Issue 5 https://doi.org/10.1016/j.combustflame.2011.12.022	journal	May 2012
Experimental and kinetic modeling study of pyrolysis and oxidation of n-decane Zeng, Meirong; Yuan, Wenhao; Wang, Yizun Combustion and Flame, Vol. 161, Issue 7 https://doi.org/10.1016/j.combustflame.2014.01.002	journal	July 2014
An experimental and modeling study of the influence of flue gases recirculated on ethylene conversion Abián, María; Millera, Ángela; Bilbao, Rafael Combustion and Flame, Vol. 161, Issue 9 https://doi.org/10.1016/j.combustflame.2014.03.011	journal	September 2014
Investigation on the pyrolysis and oxidation of toluene over a wide range conditions. I. Flow reactor pyrolysis and jet stirred reactor oxidation Yuan, Wenhao; Li, Yuyang; Dagaut, Philippe Combustion and Flame, Vol. 162, Issue 1 https://doi.org/10.1016/j.combustflame.2014.07.009	journal	January 2015
Study on combustion and ignition characteristics of ethylene, propylene, 1-butene and 1-pentene in a micro flow reactor with a controlled temperature profile Kikui, Shogo; Nakamura, Hisashi; Tezuka, Takuya Combustion and Flame, Vol. 163 https://doi.org/10.1016/j.combustflame.2015.09.029	journal	January 2016
Kinetics of plasma assisted pyrolysis and oxidation of ethylene. Part 1: Plasma flow reactor experiments Tsolas, Nicholas; Yetter, Richard A. Combustion and Flame, Vol. 176 https://doi.org/10.1016/j.combustflame.2016.10.022	journal	February 2017
Fuel pyrolysis in a microflow tube reactor–Measurement and modeling uncertainties of ethane, n-butane, and n-dodecane pyrolysis Shrestha, U.; Rahimi, M. J.; Simms, G. P. Combustion and Flame, Vol. 177 https://doi.org/10.1016/j.combustflame.2016.11.019	journal	March 2017
Experimental and mechanistic investigation of benzene formation during atmospheric pressure flow reactor oxidation of n-hexane, n-nonane, and n-dodecane below 1200 K Kathrotia, Trupti; Oßwald, Patrick; Köhler, Markus Combustion and Flame, Vol. 194 https://doi.org/10.1016/j.combustflame.2018.05.027	journal	August 2018
On the opposing effects of methanol and ethanol addition on PAH and soot formation in ethylene counterflow diffusion flames Yan, Fuwu; Xu, Lei; Wang, Yu Combustion and Flame, Vol. 202 https://doi.org/10.1016/j.combustflame.2019.01.020	journal	April 2019
Conversion of acenaphthalene to phenalene via methylation: A theoretical study Porfiriev, Denis P.; Azyazov, Valeriy N.; Mebel, Alexander M. Combustion and Flame, Vol. 213 https://doi.org/10.1016/j.combustflame.2019.11.038	journal	March 2020
Role of dimethyl ether in incipient soot formation in premixed ethylene flames Li, Zepeng; Liu, Peng; Zhang, Peng Combustion and Flame, Vol. 216 https://doi.org/10.1016/j.combustflame.2020.03.004	journal	June 2020
PAH formation from jet stirred reactor pyrolysis of gasoline surrogates Shao, Can; Kukkadapu, Goutham; Wagnon, Scott W. Combustion and Flame, Vol. 219 https://doi.org/10.1016/j.combustflame.2020.06.001	journal	September 2020
Cool flame chemistry of diesel surrogate compounds: n-Decane, 2-methylnonane, 2,7-dimethyloctane, and n-butylcyclohexane Wang, Zhandong; Hansen, Nils; Jasper, Ahren W. Combustion and Flame, Vol. 219 https://doi.org/10.1016/j.combustflame.2020.06.003	journal	September 2020
An experimental and modeling study of ethylene–air combustion over a wide temperature range Yang, Mo; Wan, Zhongjun; Tan, Ningxin Combustion and Flame, Vol. 221 https://doi.org/10.1016/j.combustflame.2020.07.017	journal	November 2020
Revisit laminar premixed ethylene flames at elevated pressures: A mass spectrometric and laminar flame propagation study Ma, Siyuan; Zhang, Xiaoyuan; Dmitriev, Artёm Combustion and Flame, Vol. 230 https://doi.org/10.1016/j.combustflame.2021.111422	journal	August 2021
The combustion of kerosene: Experimental results and kinetic modelling using 1- to 3-component surrogate model fuels Dagaut, Philippe; El Bakali, Abderrahman; Ristori, Alain Fuel, Vol. 85, Issue 7-8 https://doi.org/10.1016/j.fuel.2005.10.008	journal	May 2006
Laminar flame speeds and extinction stretch rates of selected aromatic hydrocarbons Hui, Xin; Das, Apurba K.; Kumar, Kamal Fuel, Vol. 97 https://doi.org/10.1016/j.fuel.2012.02.045	journal	July 2012
Comprehensive chemical kinetic modeling of toluene reference fuels oxidation Andrae, J. C. G. Fuel, Vol. 107 https://doi.org/10.1016/j.fuel.2013.01.070	journal	May 2013
Laminar burning velocity of gasoline and the gasoline surrogate components iso-octane, n-heptane and toluene Sileghem, L.; Alekseev, V. A.; Vancoillie, J. Fuel, Vol. 112 https://doi.org/10.1016/j.fuel.2013.05.049	journal	October 2013
Experimental and numerical study of polycyclic aromatic hydrocarbon formation in ethylene laminar co-flow diffusion flames Jin, Hanfeng; Guo, Junjun; Li, Tianyu Fuel, Vol. 289 https://doi.org/10.1016/j.fuel.2020.119931	journal	April 2021
Experimental and modelling studies on pyrolysis and its main light gas products for typical C8 hydrocarbons Shen, Wenfeng; Zhang, Yang; Zhao, Bingzan Journal of Analytical and Applied Pyrolysis, Vol. 142 https://doi.org/10.1016/j.jaap.2019.05.011	journal	September 2019
Role of methyl radicals in the growth of PAHs Shukla, Bikau; Miyoshi, Akira; Koshi, Mitsuo Journal of the American Society for Mass Spectrometry, Vol. 21, Issue 4 https://doi.org/10.1016/j.jasms.2009.12.019	journal	April 2010
Studies of aromatic hydrocarbon formation mechanisms in flames: Progress towards closing the fuel gap McEnally, Charles S.; Pfefferle, Lisa D.; Atakan, Burak Progress in Energy and Combustion Science, Vol. 32, Issue 3 https://doi.org/10.1016/j.pecs.2005.11.003	journal	January 2006
Recent progress in the development of diesel surrogate fuels Pitz, William J.; Mueller, Charles J. Progress in Energy and Combustion Science, Vol. 37, Issue 3 https://doi.org/10.1016/j.pecs.2010.06.004	journal	June 2011
Hierarchical and comparative kinetic modeling of laminar flame speeds of hydrocarbon and oxygenated fuels Ranzi, E.; Frassoldati, A.; Grana, R. Progress in Energy and Combustion Science, Vol. 38, Issue 4 https://doi.org/10.1016/j.pecs.2012.03.004	journal	August 2012
Recent progress in gasoline surrogate fuels Sarathy, S. Mani; Farooq, Aamir; Kalghatgi, Gautam T. Progress in Energy and Combustion Science, Vol. 65 https://doi.org/10.1016/j.pecs.2017.09.004	journal	March 2018
Soot formation in laminar counterflow flames Wang, Yu; Chung, Suk Ho Progress in Energy and Combustion Science, Vol. 74 https://doi.org/10.1016/j.pecs.2019.05.003	journal	September 2019
A high pressure model for the oxidation of toluene Sivaramakrishnan, R.; Tranter, R. S.; Brezinsky, K. Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.128	journal	January 2005
A shock tube study of the auto-ignition of toluene/air mixtures at high pressures Shen, Hsi-Ping S.; Vanderover, Jeremy; Oehlschlaeger, Matthew A. Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.05.004	journal	January 2009
Experimental and kinetic modeling study of C2H4 oxidation at high pressure Lopez, Jorge Gimenez; Rasmussen, Christian Lund; Alzueta, Maria U. Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.06.188	journal	January 2009
Investigation on chemical structures of premixed toluene flames at low pressure Li, Yuyang; Cai, Jianghuai; Zhang, Lidong Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.05.033	journal	January 2011
Fuel-structure dependence of benzene formation processes in premixed flames fueled by C6H12 isomers Hansen, N.; Kasper, T.; Yang, B. Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.05.056	journal	January 2011
Experimental study of combustion of n-decane and JP-10 in non-premixed flows Seiser, R.; Niemann, U.; Seshadri, K. Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.06.078	journal	January 2011
Experimental and kinetic modeling investigation of toluene combustion in premixed, one-dimensional and laminar toluene-oxygen-argon flames Detilleux, Valéry; Vandooren, Jacques Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.06.151	journal	January 2011
On the kinetics of the C5H5+C5H5 reaction Cavallotti, Carlo; Polino, Daniela Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.05.097	journal	January 2013
Experimental and modeling study on the pyrolysis and oxidation of n-decane and n-dodecane Malewicki, Tomasz; Brezinsky, Kenneth Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.06.156	journal	January 2013
The oxidation of 2-butene: A high pressure ignition delay, kinetic modeling study and reactivity comparison with isobutene and 1-butene Li, Yang; Zhou, Chong-Wen; Somers, Kieran P. Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.05.052	journal	January 2017
Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene Mebel, Alexander M.; Georgievskii, Yuri; Jasper, Ahren W. Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.07.013	journal	January 2017
Polycyclic aromatic hydrocarbons in pyrolysis of gasoline surrogates (n-heptane/iso-octane/toluene) Shao, Can; Wang, Haoyi; Atef, Nour Proceedings of the Combustion Institute, Vol. 37, Issue 1 https://doi.org/10.1016/j.proci.2018.06.087	journal	January 2019
Kinetic modeling study of surrogate components for gasoline, jet and diesel fuels: C7-C11 methylated aromatics Kukkadapu, Goutham; Kang, Dongil; Wagnon, Scott W. Proceedings of the Combustion Institute, Vol. 37, Issue 1 https://doi.org/10.1016/j.proci.2018.08.016	journal	January 2019
Identification of the molecular-weight growth reaction network in counterflow flames of the C3H4 isomers allene and propyne Kukkadapu, G.; Wagnon, S. W.; Pitz, W. J. Proceedings of the Combustion Institute, Vol. 38, Issue 1 https://doi.org/10.1016/j.proci.2020.07.130	journal	January 2021
A Comprehensive Experimental and Simulation Study of Ignition Delay Time Characteristics of Single Fuel C ₁ –C ₂ Hydrocarbons over a Wide Range of Temperatures, Pressures, Equivalence Ratios, and Dilutions Baigmohammadi, Mohammadreza; Patel, Vaibhav; Martinez, Sergio Energy & Fuels, Vol. 34, Issue 3 https://doi.org/10.1021/acs.energyfuels.9b04139	journal	February 2020
Formation of Phenanthrene via Recombination of Indenyl and Cyclopentadienyl Radicals: A Theoretical Study Krasnoukhov, Vladislav S.; Zagidullin, Marsel V.; Zavershinskiy, Igor P. The Journal of Physical Chemistry A, Vol. 124, Issue 48 https://doi.org/10.1021/acs.jpca.0c09091	journal	November 2020
Theoretical Study of the Phenoxy Radical Recombination with the O( ³ P) Atom, Phenyl plus Molecular Oxygen Revisited Morozov, Alexander N.; Medvedkov, Iakov A.; Azyazov, Valeriy N. The Journal of Physical Chemistry A, Vol. 125, Issue 18 https://doi.org/10.1021/acs.jpca.1c01545	journal	April 2021
Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames Mebel, Alexander M.; Landera, Alexander; Kaiser, Ralf I. The Journal of Physical Chemistry A, Vol. 121, Issue 5 https://doi.org/10.1021/acs.jpca.6b09735	journal	January 2017
Hydroperoxide Measurements During Low-Temperature Gas-Phase Oxidation of n- Heptane and n- Decane Rodriguez, Anne; Herbinet, Olivier; Meng, Xiangzan The Journal of Physical Chemistry A, Vol. 121, Issue 9 https://doi.org/10.1021/acs.jpca.6b10378	journal	February 2017
Low-Temperature Oxidation of Ethylene by Ozone in a Jet-Stirred Reactor Rousso, Aric C.; Hansen, Nils; Jasper, Ahren W. The Journal of Physical Chemistry A, Vol. 122, Issue 43 https://doi.org/10.1021/acs.jpca.8b06556	journal	October 2018
Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH 3 CC)–1,3-Butadiene (CH 2 CHCHCH 2 ) System and the Formation of Toluene under Single Collision Conditions Thomas, Aaron M.; He, Chao; Zhao, Long The Journal of Physical Chemistry A, Vol. 123, Issue 19 https://doi.org/10.1021/acs.jpca.9b00092	journal	April 2019
Comprehensive Detailed Chemical Kinetic Modeling Study of Toluene Oxidation Metcalfe, W. K.; Dooley, S.; Dryer, F. L. Energy & Fuels, Vol. 25, Issue 11 https://doi.org/10.1021/ef200900q	journal	November 2011
Experimental Study of a Fuel-Rich Premixed Toluene Flame at Low Pressure Li, Yuyang; Zhang, Lidong; Tian, Zhenyu Energy & Fuels, Vol. 23, Issue 3 https://doi.org/10.1021/ef800902t	journal	March 2009
A Shock Tube Study of the Ignition of n-Heptane, n-Decane, n-Dodecane, and n-Tetradecane at Elevated Pressures Shen, Hsi-Ping S.; Steinberg, Justin; Vanderover, Jeremy Energy & Fuels, Vol. 23, Issue 5 https://doi.org/10.1021/ef8011036	journal	May 2009
An Experimental and Kinetic Study of Ethene Oxidation at a High Equivalence Ratio Jallais, S.; Bonneau, L.; Auzanneau, M. Industrial & Engineering Chemistry Research, Vol. 41, Issue 23 https://doi.org/10.1021/ie010568w	journal	October 2002
Wide-Range Kinetic Modeling Study of the Pyrolysis, Partial Oxidation, and Combustion of Heavy n -Alkanes Ranzi, Eliseo; Frassoldati, Alessio; Granata, Silvia Industrial & Engineering Chemistry Research, Vol. 44, Issue 14 https://doi.org/10.1021/ie049318g	journal	July 2005
The Recombination of Propargyl Radicals and Other Reactions on a C ₆ H ₆ Potential Miller, James A.; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 107, Issue 39 https://doi.org/10.1021/jp030375h	journal	October 2003
Kinetics and Mechanisms of the Allyl + Allyl and Allyl + Propargyl Recombination Reactions Matsugi, Akira; Suma, Kohsuke; Miyoshi, Akira The Journal of Physical Chemistry A, Vol. 115, Issue 26 https://doi.org/10.1021/jp203520j	journal	July 2011
Reaction of Phenyl Radical with Propylene as a Possible Source of Indene and Other Polycyclic Aromatic Hydrocarbons: An Ab Initio/RRKM-ME Study Kislov, V. V.; Mebel, A. M.; Aguilera-Iparraguirre, J. The Journal of Physical Chemistry A, Vol. 116, Issue 16 https://doi.org/10.1021/jp212338g	journal	April 2012
A Crossed Molecular Beam Study of the Phenyl Radical Reaction with 1,3-Butadiene and its Deuterated Isotopologues Gu, Xibin; Zhang, Fangtong; Kaiser, Ralf I. The Journal of Physical Chemistry A, Vol. 113, Issue 6 https://doi.org/10.1021/jp809364v	journal	January 2009
Experimental and Kinetic Modeling Evidences of a C ₇ H ₆ Pathway in a Rich Toluene Flame Detilleux, Valéry; Vandooren, J. The Journal of Physical Chemistry A, Vol. 113, Issue 41 https://doi.org/10.1021/jp905954g	journal	September 2009
Influences of the molecular fuel structure on combustion reactions towards soot precursors in selected alkane and alkene flames Ruwe, Lena; Moshammer, Kai; Hansen, Nils Physical Chemistry Chemical Physics, Vol. 20, Issue 16 https://doi.org/10.1039/C7CP07743B	journal	January 2018
How to add a five-membered ring to polycyclic aromatic hydrocarbons (PAHs) – molecular mass growth of the 2-naphthyl radical (C 10 H 7 ) to benzindenes (C 13 H 10 ) as a case study Zhao, Long; Prendergast, Matthew; Kaiser, Ralf I. Physical Chemistry Chemical Physics, Vol. 21, Issue 30 https://doi.org/10.1039/C9CP02930C	journal	January 2019
From benzene to naphthalene: direct measurement of reactions and intermediates of phenyl radicals and acetylene Chu, Te-Chun; Buras, Zachary J.; Smith, Mica C. Physical Chemistry Chemical Physics, Vol. 21, Issue 40 https://doi.org/10.1039/C9CP04554F	journal	January 2019
Gas phase formation of phenalene via 10π-aromatic, resonantly stabilized free radical intermediates Zhao, Long; Kaiser, Ralf I.; Lu, Wenchao Physical Chemistry Chemical Physics, Vol. 22, Issue 27 https://doi.org/10.1039/D0CP02216K	journal	January 2020
Gas phase formation of cyclopentanaphthalene (benzindene) isomers via reactions of 5- and 6-indenyl radicals with vinylacetylene Zhao, Long; Kaiser, Ralf I.; Lu, Wenchao Physical Chemistry Chemical Physics, Vol. 22, Issue 39 https://doi.org/10.1039/D0CP03846F	journal	January 2020
Formation of polycyclic aromatic hydrocarbons, benzofuran, and dibenzofuran in fuel-rich oxidation of toluene using a flow reactor Suzuki, Shunsuke; Kiuchi, Shota; Kinoshita, Koichi Physical Chemistry Chemical Physics, Vol. 23, Issue 11 https://doi.org/10.1039/D0CP06615J	journal	January 2021
Oxidation, ignition and combustion of toluene: Experimental and detailed chemical kinetic modelingElectronic supplementary information (ESI) available: Arrhenius parameters for reactions. See http://www.rsc.org/suppdata/cp/b1/b110282f/ Dagaut, P.; Pengloan, G.; Ristori, A. Physical Chemistry Chemical Physics, Vol. 4, Issue 10 https://doi.org/10.1039/b110282f	journal	April 2002
Reactions of o-benzyne with propargyl and benzyl radicals: potential sources of polycyclic aromatic hydrocarbons in combustion Matsugi, Akira; Miyoshi, Akira Physical Chemistry Chemical Physics, Vol. 14, Issue 27 https://doi.org/10.1039/c2cp41002h	journal	January 2012
Oxidation of Ethylene and Propene in the Presence of CO ₂ and H ₂ O: Experimental and Detailed Kinetic Modeling Study Cong, Tanh Le; Bedjanian, Emma; Dagaut, Philippe Combustion Science and Technology, Vol. 182, Issue 4-6 https://doi.org/10.1080/00102200903462433	journal	June 2010
Formation of Polycyclic Aromatic Hydrocarbons (PAHs) and Oxygenated PAHs in the Oxidation of Ethylene Using a Flow Reactor Suzuki, Shunsuke; Kiuchi, Shota; Kinoshita, Koichi Combustion Science and Technology, Vol. 194, Issue 3 https://doi.org/10.1080/00102202.2020.1771327	journal	May 2020
Chemical Structure of Atmospheric Pressure Premixed n -Decane and Kerosene Flames DoutÉ, C.; Delfau, J. -L.; Akrich, R. Combustion Science and Technology, Vol. 106, Issue 4-6 https://doi.org/10.1080/00102209508907785	journal	January 1995
Combustion Aerosols: Factors Governing Their Size and Composition and Implications to Human Health Lighty, JoAnn Slama; Veranth, John M.; Sarofim, Adel F. Journal of the Air & Waste Management Association, Vol. 50, Issue 9 https://doi.org/10.1080/10473289.2000.10464197	journal	September 2000
Fischer–Tropsch: Product Selectivity–The Fingerprint of Synthetic Fuels Shafer, Wilson; Gnanamani, Muthu; Graham, Uschi Catalysts, Vol. 9, Issue 3 https://doi.org/10.3390/catal9030259	journal	March 2019

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