Combustion chemistry of alkenes and alkadienes

Zhou, Chong-Wen; Farooq, Aamir; Yang, Lijun; Mebel, Alexander M.

doi:10.1016/j.pecs.2021.100983

Title: Combustion chemistry of alkenes and alkadienes

Journal Article · 18 January 2022 · Progress in Energy and Combustion Science

DOI: https://doi.org/10.1016/j.pecs.2021.100983 · OSTI ID:1977533

Zhou, Chong-Wen ^[1]; Farooq, Aamir ^[2]; Yang, Lijun ^[3]; Mebel, Alexander M. ^[4]

Beihang University, Beijing (China); National University of Ireland, Galway (Ireland); OSTI
King Abdullah University of Science and Technology (KAUST), Thuwal (Saudi Arabia)
Beihang University, Beijing (China)
Florida International University (FIU), Miami, FL (United States)

Alkenes formed, during the refining of crude oil, by cracking the heavier fractions are present in transportation fuels in significant amounts, up to as much as 15–20% in gasoline. Moreover, alkenes are also the major intermediate products of the oxidation of alkanes, which play a significant role in autoignition chemistry. This review has assessed the recent progress in gas-phase detailed kinetic model development for species with C=C double bond, mostly C2–C10 alkenes and 1,3-butadiene. The compiled knowledge on alkene combustion chemistry enabled a better understanding of the influence of the number and the position of the C=C double bond on the chemical kinetics and hence combustion behavior of alkenes in engines. At first, the article gives an extensive overview of fundamental combustion experiments by considering studies of C2–C10 alkenes and 1,3-butadiene in shock tubes, rapid compression machines, laminar flames, and jet-stirred and flow reactors. The value of the data from such experiments is critically discussed. Secondly, this article highlights the important reaction classes involved in alkene oxidation over low-, intermediate- and high-temperature ranges. Combustion chemistry covering C2 to C10 alkenes, with a special emphasis on C2 to C7 isomers is discussed by presenting a large body of experimental and modeling investigations. Detailed chemistry differences between alkene isomers and also between alkenes and alkanes are also addressed. Thirdly, the article presents important reaction pathways for PAH precursor formation in different alkenes. Finally, a summary of the distinguishing features of alkene combustion chemistry and an outlook towards future research in this area are presented. In conclusion, this review is focused on linear and branched chain alkenes, and the chemistry of cyclo-alkenes is not included.

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Research Organization:: Florida International University (FIU), Miami, FL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-04ER15570

OSTI ID:: 1977533

Journal Information:: Progress in Energy and Combustion Science, Journal Name: Progress in Energy and Combustion Science Journal Issue: C Vol. 90; ISSN 0360-1285

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Uncertainty quantification in the ab initio rate-coefficient calculation for the reaction Prager, Jens; Najm, Habib N.; Zádor, Judit Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.06.078	journal	January 2013
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Experimental and kinetic modeling study of trans-2-butene oxidation in a jet-stirred reactor and a combustion bomb Fenard, Yann; Dagaut, Philippe; Dayma, Guillaume Proceedings of the Combustion Institute, Vol. 35, Issue 1 https://doi.org/10.1016/j.proci.2014.05.007	journal	January 2015
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Comparative study on the laminar flame speed enhancement of methane with ethane and ethylene addition Ravi, S.; Sikes, T. G.; Morones, A. Proceedings of the Combustion Institute, Vol. 35, Issue 1 https://doi.org/10.1016/j.proci.2014.05.130	journal	January 2015
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From theoretical reaction dynamics to chemical modeling of combustion Klippenstein, Stephen J. Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.07.100	journal	January 2017
A high-temperature shock tube kinetic study for the branching ratios of isobutene + OH reaction Khaled, Fethi; Giri, Binod Raj; Farooq, Aamir Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.07.107	journal	January 2017
Growth reactions of polycyclic aromatic hydrocarbons during the supercritical pyrolysis of n-decane, as determined from doping experiments with 1-methylphenanthrene and fluorene Kalpathy, Subramanian V.; Poddar, Nimesh B.; Hurst, Elizabeth A. Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.08.017	journal	January 2017
Experimental and kinetic study of pentene isomers and n-pentane in laminar flames Cheng, Yu; Hu, Erjiang; Lu, Xin Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.08.026	journal	January 2017
Simultaneous measurements of acetylene and soot during the pyrolysis of ethylene and benzene in a shock tube Kc, Utsav; Beshir, Mohamed; Farooq, Aamir Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.08.087	journal	January 2017
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Experimental and kinetic study of 2,4,4-trimethyl-1-pentene and iso-octane in laminar flames Hu, Erjiang; Yin, Geyuan; Ku, Jinfeng Proceedings of the Combustion Institute, Vol. 37, Issue 2 https://doi.org/10.1016/j.proci.2018.05.008	journal	January 2019
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Developing detailed chemical kinetic mechanisms for fuel combustion Curran, Henry J. Proceedings of the Combustion Institute, Vol. 37, Issue 1 https://doi.org/10.1016/j.proci.2018.06.054	journal	January 2019
Probing the fuel-specific intermediates in the low-temperature oxidation of 1-heptene and modeling interpretation Cao, Chuangchuang; Zhang, Xiaoyuan; Zhang, Yan Proceedings of the Combustion Institute, Vol. 38, Issue 1 https://doi.org/10.1016/j.proci.2020.06.025	journal	January 2021
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Relative reactivity and regioselectivity of halogen-substituted ethenes and propene toward addition of an OH radical or O (3P) atom: An ab initio study El-Nahas, Ahmed M.; Uchimaru, Tadafumi; Sugie, Masaaki Journal of Molecular Structure: THEOCHEM, Vol. 770, Issue 1-3 https://doi.org/10.1016/j.theochem.2006.05.036	journal	September 2006
Experimental and Kinetic Modeling Study on trans -3-Hexene Ignition behind Reflected Shock Waves Yang, Feiyu; Deng, Fuquan; Zhang, Peng Energy & Fuels, Vol. 30, Issue 1 https://doi.org/10.1021/acs.energyfuels.5b02682	journal	January 2016
Comparative Study on Ignition Characteristics of 1-Hexene and 2-Hexene Behind Reflected Shock Waves Yang, Feiyu; Deng, Fuquan; Zhang, Peng Energy & Fuels, Vol. 30, Issue 6 https://doi.org/10.1021/acs.energyfuels.5b02910	journal	June 2016
Comparative Study of the Ignition of 1-Decene, trans-5-Decene, and n-Decane: Constant-Volume Spray and Shock-Tube Experiments Tekawade, Aniket; Xie, Tianbo; Oehlschlaeger, Matthew A. Energy & Fuels, Vol. 31, Issue 6 https://doi.org/10.1021/acs.energyfuels.7b00430	journal	May 2017
Experiment and Modeling on Thermal Cracking of n-Dodecane at Supercritical Pressure Zhang, Dingrui; Hou, Lingyun; Gao, Mingyu Energy & Fuels, Vol. 32, Issue 12 https://doi.org/10.1021/acs.energyfuels.8b03386	journal	November 2018
Experimental and Kinetic Modeling Study of 2-Methyl-2-Butene: Allylic Hydrocarbon Kinetics Westbrook, Charles K.; Pitz, William J.; Mehl, Marco The Journal of Physical Chemistry A, Vol. 119, Issue 28 https://doi.org/10.1021/acs.jpca.5b00687	journal	February 2015
Chemical Kinetic Influences of Alkyl Chain Structure on the High Pressure and Temperature Oxidation of a Representative Unsaturated Biodiesel: Methyl Nonenoate Fridlyand, Aleksandr; Goldsborough, S. Scott; Brezinsky, Kenneth The Journal of Physical Chemistry A, Vol. 119, Issue 28 https://doi.org/10.1021/acs.jpca.5b00914	journal	February 2015
Effects of Bond Location on the Ignition and Reaction Pathways of trans- Hexene Isomers Wagnon, Scott W.; Barraza-Botet, Cesar L.; Wooldridge, Margaret S. The Journal of Physical Chemistry A, Vol. 119, Issue 28 https://doi.org/10.1021/acs.jpca.5b01029	journal	February 2015
Temperature and Pressure-Dependent Rate Coefficients for the Reaction of Vinyl Radical with Molecular Oxygen Goldsmith, C. Franklin; Harding, Lawrence B.; Georgievskii, Yuri The Journal of Physical Chemistry A, Vol. 119, Issue 28 https://doi.org/10.1021/acs.jpca.5b01088	journal	February 2015
Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: Formation Enthalpies of Radicals Somers, Kieran P.; Simmie, John M. The Journal of Physical Chemistry A, Vol. 119, Issue 33 https://doi.org/10.1021/acs.jpca.5b05448	journal	August 2015
Crossed Molecular Beams and Quasiclassical Trajectory Surface Hopping Studies of the Multichannel Nonadiabatic O( ³ P) + Ethylene Reaction at High Collision Energy Balucani, Nadia; Leonori, Francesca; Casavecchia, Piergiorgio The Journal of Physical Chemistry A, Vol. 119, Issue 50 https://doi.org/10.1021/acs.jpca.5b07979	journal	October 2015
Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n -Decane ( n -C ₁₀ H ₂₂ ) Zhao, Long; Yang, Tao; Kaiser, Ralf I. The Journal of Physical Chemistry A, Vol. 121, Issue 6 https://doi.org/10.1021/acs.jpca.6b11472	journal	February 2017
Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n -Dodecane ( n -C ₁₂ H ₂₆ ) Zhao, Long; Yang, Tao; Kaiser, Ralf I. The Journal of Physical Chemistry A, Vol. 121, Issue 6 https://doi.org/10.1021/acs.jpca.6b11817	journal	February 2017
Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by ³ O ₂ ; Implications for Combustion Modeling and Simulation Zhou, Chong-Wen; Simmie, John M.; Somers, Kieran P. The Journal of Physical Chemistry A, Vol. 121, Issue 9 https://doi.org/10.1021/acs.jpca.6b12144	journal	February 2017
Reaction of O( ³ P) with C ₃ H ₆ : Yield of the Reaction Products as a Function of Temperature Bedjanian, Yuri; Morin, Julien The Journal of Physical Chemistry A, Vol. 121, Issue 8 https://doi.org/10.1021/acs.jpca.6b12739	journal	February 2017
Mystery of 1-Vinylpropargyl Formation from Acetylene Addition to the Propargyl Radical: An Open-and-Shut Case da Silva, Gabriel The Journal of Physical Chemistry A, Vol. 121, Issue 10 https://doi.org/10.1021/acs.jpca.6b12996	journal	March 2017
An Experimental and Theoretical Study of the Thermal Decomposition of C ₄ H ₆ Isomers Lockhart, James P. A.; Goldsmith, C. Franklin; Randazzo, John B. The Journal of Physical Chemistry A, Vol. 121, Issue 20 https://doi.org/10.1021/acs.jpca.7b01186	journal	May 2017
Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species Klippenstein, Stephen J.; Harding, Lawrence B.; Ruscic, Branko The Journal of Physical Chemistry A, Vol. 121, Issue 35 https://doi.org/10.1021/acs.jpca.7b05945	journal	August 2017
Theoretical Kinetics Analysis for Ḣ Atom Addition to 1,3-Butadiene and Related Reactions on the Ċ ₄ H ₇ Potential Energy Surface Li, Yang; Klippenstein, Stephen J.; Zhou, Chong-Wen The Journal of Physical Chemistry A, Vol. 121, Issue 40 https://doi.org/10.1021/acs.jpca.7b05996	journal	September 2017
Kinetics of the CH ₃ + C ₅ H ₅ Reaction: A Theoretical Study Krasnoukhov, Vladislav S.; Porfiriev, Denis P.; Zavershinskiy, Igor P. The Journal of Physical Chemistry A, Vol. 121, Issue 48 https://doi.org/10.1021/acs.jpca.7b09873	journal	November 2017
Photodissociation of the Cyclopentadienyl Radical at 248 nm Shapero, Mark; Ramphal, Isaac A.; Neumark, Daniel M. The Journal of Physical Chemistry A, Vol. 122, Issue 17 https://doi.org/10.1021/acs.jpca.7b11837	journal	February 2018
Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates III: Butylbenzene Isomers ( n -, s -, and t -C ₁₄ H ₁₀ ) Belisario-Lara, Daniel; Mebel, Alexander M.; Kaiser, Ralf I. The Journal of Physical Chemistry A, Vol. 122, Issue 16 https://doi.org/10.1021/acs.jpca.8b01836	journal	April 2018
Allylic H-Abstraction Mechanism: The Potential Energy Surface of the Reaction of Propene with OH Radical Szori, Milan; Fittschen, Christa; Csizmadia, Imre G. Journal of Chemical Theory and Computation, Vol. 2, Issue 6 https://doi.org/10.1021/ct600140b	journal	August 2006
High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene Izsák, Róbert; Szőri, Milán; Knowles, Peter J. Journal of Chemical Theory and Computation, Vol. 5, Issue 9 https://doi.org/10.1021/ct900133v	journal	August 2009
Detailed Chemistry Promotes Understanding of Octane Numbers and Gasoline Sensitivity Mehl, Marco; Faravelli, Tiziano; Giavazzi, Fulvio Energy & Fuels, Vol. 20, Issue 6 https://doi.org/10.1021/ef060339s	journal	November 2006
Experimental and Kinetic Modeling Study of n -Butanol Pyrolysis and Combustion Cai, Jianghuai; Zhang, Lidong; Zhang, Feng Energy & Fuels, Vol. 26, Issue 9 https://doi.org/10.1021/ef3011965	journal	September 2012
Comparative Study of the Autoignition of Methyl Decenoates, Unsaturated Biodiesel Fuel Surrogates Wang, Weijing; Gowdagiri, Sandeep; Oehlschlaeger, Matthew A. Energy & Fuels, Vol. 27, Issue 9 https://doi.org/10.1021/ef4012593	journal	August 2013
Experimental and Modeling Study of the Oxidation of 1-Butene and cis -2-Butene in a Jet-Stirred Reactor and a Combustion Vessel Fenard, Yann; Dayma, Guillaume; Halter, Fabien Energy & Fuels, Vol. 29, Issue 2 https://doi.org/10.1021/ef502732c	journal	January 2015
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Ab Initio Computation of Combustion Kinetics. 1. Vinyl Radical + O2 Carpenter, Barry K. The Journal of Physical Chemistry, Vol. 99, Issue 24 https://doi.org/10.1021/j100024a022	journal	June 1995
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Experimental study and kinetic modeling of propene oxidation in a jet stirred flow reactor Dagaut, P.; Cathonnet, M.; Boettner, J. C. The Journal of Physical Chemistry, Vol. 92, Issue 3 https://doi.org/10.1021/j100314a019	journal	February 1988
Kinetic isotope effects in the gas-phase reaction of hydroxyl radicals with ethylene in the temperature range 343-1173 K and 1-atm pressure Liu, Andong; Mulac, William A.; Jonah, Charles D. The Journal of Physical Chemistry, Vol. 92, Issue 13 https://doi.org/10.1021/j100324a029	journal	June 1988
Ultraviolet absorption of the vinyl radical and reaction with oxygen Fahr, Askar; Laufer, Allan H. The Journal of Physical Chemistry, Vol. 92, Issue 26 https://doi.org/10.1021/j100337a014	journal	December 1988
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Computational prediction of new mechanisms for the reactions of vinyl and phenyl radicals with molecular oxygen Carpenter, Barry K. Journal of the American Chemical Society, Vol. 115, Issue 21 https://doi.org/10.1021/ja00074a060	journal	October 1993
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Thermochemical Property, Pathway and Kinetic Analysis on the Reactions of Allylic Isobutenyl Radical with O ₂ : an Elementary Reaction Mechanism for Isobutene Oxidation Chen, Chiung-Ju; Bozzelli, Joseph W. The Journal of Physical Chemistry A, Vol. 104, Issue 43 https://doi.org/10.1021/jp001060u	journal	November 2000
Measurements, Theory, and Modeling of OH Formation in Ethyl + O ₂ and Propyl + O ₂ Reactions DeSain, John D.; Klippenstein, Stephen J.; Miller, James A. The Journal of Physical Chemistry A, Vol. 107, Issue 22 https://doi.org/10.1021/jp0221946	journal	June 2003
Theoretical Study of the Straight-Chain C ₄ H ₇ Radical Isomers and Their Dissociation and Isomerization Transition States Miller, Johanna L. The Journal of Physical Chemistry A, Vol. 108, Issue 12 https://doi.org/10.1021/jp0374511	journal	March 2004
Kinetics of α-Hydroxy-alkylperoxyl Radicals in Oxidation Processes. HO₂^•-Initiated Oxidation of Ketones/Aldehydes near the Tropopause Hermans, Ive; Müller, Jean-François; Nguyen, Thanh Lam The Journal of Physical Chemistry A, Vol. 109, Issue 19 https://doi.org/10.1021/jp044080v	journal	April 2005
Mechanistic Studies of the Pyrolysis of 1,3-Butadiene, 1,3-Butadiene-1,1,4,4- d ₄ , 1,2-Butadiene, and 2-Butyne by Supersonic Jet/Photoionization Mass Spectrometry Chambreau, Steven D.; Lemieux, Jessy; Wang, Liming The Journal of Physical Chemistry A, Vol. 109, Issue 10 https://doi.org/10.1021/jp045010r	journal	March 2005
Unimolecular Decomposition of β-Hydroxyethylperoxy Radicals in the HO^•-Initiated Oxidation of Ethene: A Theoretical Study Olivella, Santiago; Solé, Albert The Journal of Physical Chemistry A, Vol. 108, Issue 52 https://doi.org/10.1021/jp045944f	journal	December 2004
Combined Quantum Chemical/RRKM-ME Computational Study of the Phenyl + Ethylene, Vinyl + Benzene, and H + Styrene Reactions ^† Tokmakov, I. V.; Lin, M. C. The Journal of Physical Chemistry A, Vol. 108, Issue 45 https://doi.org/10.1021/jp049950n	journal	November 2004
Dynamics of the O(³P) + C₂H₄ Reaction: Identification of Five Primary Product Channels (Vinoxy, Acetyl, Methyl, Methylene, and Ketene) and Branching Ratios by the Crossed Molecular Beam Technique with Soft Electron Ionization Casavecchia, Piergiorgio; Capozza, Giovanni; Segoloni, Enrico The Journal of Physical Chemistry A, Vol. 109, Issue 16 https://doi.org/10.1021/jp050627+	journal	March 2005
Potential Energy Surfaces, Product Distributions and Thermal Rate Coefficients of the Reaction of O( ³ P) with C ₂ H ₄ (X ¹ A _g ): A Comprehensive Theoretical Study Nguyen, Thanh Lam; Vereecken, Luc; Hou, Xin Juan The Journal of Physical Chemistry A, Vol. 109, Issue 33 https://doi.org/10.1021/jp052970k	journal	August 2005
Reaction of Ethylene with Hydroxyl Radicals: A Theoretical Study ^† Senosiain, Juan P.; Klippenstein, Stephen J.; Miller, James A. The Journal of Physical Chemistry A, Vol. 110, Issue 21 https://doi.org/10.1021/jp0566820	journal	June 2006
The Reaction of n - and i -C ₄ H ₅ Radicals with Acetylene ^† Senosiain, Juan P.; Miller, James A. The Journal of Physical Chemistry A, Vol. 111, Issue 19 https://doi.org/10.1021/jp0675126	journal	May 2007
Kinetics and Rate Constants of the Reaction CH ₂ OH + O ₂ → CH ₂ O + HO ₂ in the Temperature Range of 236−600 K ^† Schocker, Alexander; Uetake, Masanori; Kanno, Nozomu The Journal of Physical Chemistry A, Vol. 111, Issue 29 https://doi.org/10.1021/jp0682513	journal	July 2007
Thermochemical and Kinetic Analysis on the Reactions of O ₂ with Products from OH Addition to Isobutene, 2-Hydroxy-1,1-dimethylethyl, and 2-Hydroxy-2-methylpropyl Radicals: HO ₂ Formation from Oxidation of Neopentane, Part II Sun, Hongyan; Bozzelli, Joseph W.; Law, Chung K. The Journal of Physical Chemistry A, Vol. 111, Issue 23 https://doi.org/10.1021/jp070072d	journal	June 2007
Computational Studies of Intramolecular Hydrogen Atom Transfers in the β-Hydroxyethylperoxy and β-Hydroxyethoxy Radicals Kuwata, Keith T.; Dibble, Theodore S.; Sliz, Emily The Journal of Physical Chemistry A, Vol. 111, Issue 23 https://doi.org/10.1021/jp0704113	journal	June 2007
Pressure and Temperature Dependence of the Reaction of Vinyl Radical with Ethylene ^† Ismail, Huzeifa; Goldsmith, C. Franklin; Abel, Paul R. The Journal of Physical Chemistry A, Vol. 111, Issue 29 https://doi.org/10.1021/jp071041l	journal	July 2007
Photochemical and Discharge-Driven Pathways to Aromatic Products from 1,3-Butadiene Newby, Josh J.; Stearns, Jaime A.; Liu, Ching-Ping The Journal of Physical Chemistry A, Vol. 111, Issue 43 https://doi.org/10.1021/jp0752567	journal	November 2007
Spectroscopic and Thermochemical Consequences of Site-Specific H-Atom Addition to Naphthalene Sebree, Joshua A.; Kislov, Vadim V.; Mebel, Alexander M. The Journal of Physical Chemistry A, Vol. 114, Issue 21 https://doi.org/10.1021/jp103793e	journal	May 2010
High-Temperature Measurements and a Theoretical Study of the Reaction of OH with 1,3-Butadiene Vasu, Subith S.; Zádor, Judit; Davidson, David F. The Journal of Physical Chemistry A, Vol. 114, Issue 32 https://doi.org/10.1021/jp104880u	journal	August 2010
Shock Tube/Laser Absorption Measurements of the Reaction Rates of OH with Ethylene and Propene Vasu, Subith S.; Hong, Zekai; Davidson, David F. The Journal of Physical Chemistry A, Vol. 114, Issue 43 https://doi.org/10.1021/jp106049s	journal	November 2010
Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical Sun, Hongyan; Law, Chung K. The Journal of Physical Chemistry A, Vol. 114, Issue 45 https://doi.org/10.1021/jp1062786	journal	October 2010
Gas-Phase Kinetics of Hydroxyl Radical Reactions with C ₃ H ₆ and C ₄ H ₈ : Product Branching Ratios and OH Addition Site-Specificity Loison, Jean-Christophe; Daranlot, Julien; Bergeat, Astrid The Journal of Physical Chemistry A, Vol. 114, Issue 51 https://doi.org/10.1021/jp107217w	journal	December 2010
Atmospheric Chemistry of i -Butanol Andersen, V. F.; Wallington, T. J.; Nielsen, O. J. The Journal of Physical Chemistry A, Vol. 114, Issue 47 https://doi.org/10.1021/jp107950d	journal	December 2010
Systematic Computational Study on the Unimolecular Reactions of Alkylperoxy (RO ₂ ), Hydroperoxyalkyl (QOOH), and Hydroperoxyalkylperoxy (O ₂ QOOH) Radicals Miyoshi, Akira The Journal of Physical Chemistry A, Vol. 115, Issue 15 https://doi.org/10.1021/jp112152n	journal	April 2011
Reactions of OH with Butene Isomers: Measurements of the Overall Rates and a Theoretical Study Vasu, Subith S.; Huynh, Lam K.; Davidson, David F. The Journal of Physical Chemistry A, Vol. 115, Issue 12 https://doi.org/10.1021/jp112294h	journal	March 2011
Pressure-Dependent OH Yields in Alkene + HO ₂ Reactions: A Theoretical Study Zádor, Judit; Klippenstein, Stephen J.; Miller, James A. The Journal of Physical Chemistry A, Vol. 115, Issue 36 https://doi.org/10.1021/jp2059276	journal	September 2011
Kinetic Modeling of Ethane Pyrolysis at High Conversion Xu, Chen; Al Shoaibi, Ahmed Sultan; Wang, Chenguang The Journal of Physical Chemistry A, Vol. 115, Issue 38 https://doi.org/10.1021/jp206503d	journal	September 2011
High-Pressure Rate Rules for Alkyl + O ₂ Reactions. 1. The Dissociation, Concerted Elimination, and Isomerization Channels of the Alkyl Peroxy Radical Villano, Stephanie M.; Huynh, Lam K.; Carstensen, Hans-Heinrich The Journal of Physical Chemistry A, Vol. 115, Issue 46 https://doi.org/10.1021/jp2079204	journal	November 2011
Role of O ₂ + QOOH in Low-Temperature Ignition of Propane. 1. Temperature and Pressure Dependent Rate Coefficients Goldsmith, C. Franklin; Green, William H.; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 116, Issue 13 https://doi.org/10.1021/jp210722w	journal	March 2012
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 VUV Photoionization Study of the Combustion-Relevant Reaction of the Phenyl Radical (C ₆ H ₅ ) with Propylene (C ₃ H ₆ ) in a High Temperature Chemical Reactor Zhang, Fangtong; Kaiser, Ralf I.; Golan, Amir The Journal of Physical Chemistry A, Vol. 116, Issue 14 https://doi.org/10.1021/jp300875s	journal	March 2012
PAH Formation under Single Collision Conditions: Reaction of Phenyl Radical and 1,3-Butadiene to Form 1,4-Dihydronaphthalene Kaiser, R. I.; Parker, D. S. N.; Zhang, F. The Journal of Physical Chemistry A, Vol. 116, Issue 17 https://doi.org/10.1021/jp301775z	journal	April 2012
High-Pressure Rate Rules for Alkyl + O ₂ Reactions. 2. The Isomerization, Cyclic Ether Formation, and β-Scission Reactions of Hydroperoxy Alkyl Radicals Villano, Stephanie M.; Huynh, Lam K.; Carstensen, Hans-Heinrich The Journal of Physical Chemistry A, Vol. 116, Issue 21 https://doi.org/10.1021/jp3023887	journal	May 2012
Database of Small Molecule Thermochemistry for Combustion Goldsmith, C. Franklin; Magoon, Gregory R.; Green, William H. The Journal of Physical Chemistry A, Vol. 116, Issue 36 https://doi.org/10.1021/jp303819e	journal	August 2012
Dissociation of Propyl Radicals and Other Reactions on a C ₃ H ₇ Potential Miller, James A.; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 117, Issue 13 https://doi.org/10.1021/jp312712p	journal	February 2013
Single Pulse Shock Tube Study of Allyl Radical Recombination Fridlyand, Aleksandr; Lynch, Patrick T.; Tranter, Robert S. The Journal of Physical Chemistry A, Vol. 117, Issue 23 https://doi.org/10.1021/jp402391n	journal	May 2013
Recombination of Allyl Radicals in the High Temperature Fall-Off Regime Lynch, Patrick T.; Annesley, Christopher J.; Aul, Christopher J. The Journal of Physical Chemistry A, Vol. 117, Issue 23 https://doi.org/10.1021/jp402484v	journal	May 2013
Low-Temperature Combustion Chemistry of n- Butanol: Principal Oxidation Pathways of Hydroxybutyl Radicals Welz, Oliver; Zádor, Judit; Savee, John D. The Journal of Physical Chemistry A, Vol. 117, Issue 46 https://doi.org/10.1021/jp403792t	journal	May 2013
Rate Rules, Branching Ratios, and Pressure Dependence of the HO ₂ + Olefin Addition Channels Villano, Stephanie M.; Carstensen, Hans-Heinrich; Dean, Anthony M. The Journal of Physical Chemistry A, Vol. 117, Issue 30 https://doi.org/10.1021/jp405262r	journal	July 2013
Crossed Molecular Beams Studies of Phenyl Radical Reactions with Propene and trans -2-Butene Albert, Daniel R.; Todt, Michael A.; Davis, H. Floyd The Journal of Physical Chemistry A, Vol. 117, Issue 51 https://doi.org/10.1021/jp407986n	journal	December 2013
PAH Growth Initiated by Propargyl Addition: Mechanism Development and Computational Kinetics Raj, Abhijeet; Al Rashidi, Mariam J.; Chung, Suk Ho The Journal of Physical Chemistry A, Vol. 118, Issue 16 https://doi.org/10.1021/jp410704b	journal	April 2014
Products from the Oxidation of Linear Isomers of Hexene Battin-Leclerc, Frédérique; Rodriguez, Anne; Husson, Benoit The Journal of Physical Chemistry A, Vol. 118, Issue 4 https://doi.org/10.1021/jp4107102	journal	January 2014
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Energy & Fuels
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Title: Combustion chemistry of alkenes and alkadienes

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