Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C12H26)

Zhao, Long; Yang, Tao; Kaiser, Ralf I.; Troy, Tyler P.; Ahmed, Musahid; Ribeiro, Joao Marcelo; Belisario-Lara, Daniel; Mebel, Alexander M.

doi:10.1021/acs.jpca.6b11817

Title: Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C₁₂H₂₆)

Journal Article · Mon Jan 16 00:00:00 EST 2017 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.6b11817· OSTI ID:1459384

Zhao, Long ^[1];

^[1];

^[1]; Troy, Tyler P. ^[2]; Ahmed, Musahid ^[2]; Ribeiro, Joao Marcelo ^[3]; Belisario-Lara, Daniel ^[3];

^[3]

Univ. of Hawaii, Honolulu, HI (United States). Dept. of Chemistry
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
Florida International Univ., Miami, FL (United States). Dept. of Chemistry and Biochemistry

In this paper, we investigated temperature-dependent products in the pyrolysis of helium-seeded n-dodecane, which represents a surrogate of the n-alkane fraction of Jet Propellant-8 (JP-8) aviation fuel. The experiments were performed in a high temperature chemical reactor over a temperature range of 1200 K to 1600 K at a pressure of 600 Torr, with in situ identification of the nascent products in a supersonic molecular beam using single photon vacuum ultraviolet (VUV) photoionization coupled with the analysis of the ions in a reflectron time-of-flight mass spectrometer (ReTOF). For the first time, the initial decomposition products of n-dodecane—including radicals and thermally labile closed-shell species—were probed in experiments, which effectively exclude mass growth processes. A total of 15 different products were identified, such as molecular hydrogen (H₂), C2 to C7 1-alkenes [ethylene (C₂H₄) to 1-heptene (C₇H₁₄)], C1–C3 radicals [methyl (CH₃), ethyl (C₂H₅), allyl (C₃H₅)], small C1–C3 hydrocarbons [acetylene (C₂H₂), allene (C₃H₄), methylacetylene (C₃H₄)], as well as the reaction products [1,3-butadiene (C₄H₆), 2-butene (C₄H₈)] attributed to higher-order processes. Electronic structure calculations carried out at the G3(CCSD,MP2)//B3LYP/6-311G(d,p) level of theory combined with RRKM/master equation of rate constants for relevant reaction steps showed that n-dodecane decomposes initially by a nonterminal C–C bond cleavage and producing a mixture of alkyl radicals from ethyl to decyl with approximately equal branching ratios. The alkyl radicals appear to be unstable under the experimental conditions and to rapidly dissociate either directly by C–C bond β-scission to produce ethylene (C₂H₄) plus a smaller 1-alkyl radical with the number of carbon atoms diminished by two or via 1,5-, 1,6-, or 1,7- 1,4-, 1,9-, or 1,8-H shifts followed by C–C β-scission producing alkenes from propene to 1-nonene together with smaller 1-alkyl radicals. The stability and hence the branching ratios of higher alkenes decrease as temperature increases. The C–C β-scission continues all the way to the propyl radical (C₃H₇), which dissociates to methyl (CH₃) plus ethylene (C₂H₄). Finally, in addition, at higher temperatures, another mechanism can contribute, in which hydrogen atoms abstract hydrogen from C₁₂H₂₆ producing various n-dodecyl radicals and these radicals then decompose by C–C bond β-scission to C3 to C11 alkenes.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Air Force Office of Scientific Research (AFOSR)

Grant/Contract Number:: AC02-05CH11231; FA9550-15-1-0011

OSTI ID:: 1459384

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 121, Issue 6; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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References (91)

Comparison of JP-8 and JP-8+100 with the Advanced Distillation Curve Approach Bruno, Thomas J.; Abel, Kathryn R.; Riggs, Jennifer R. Energy & Fuels, Vol. 26, Issue 9 https://doi.org/10.1021/ef301107z	journal	August 2012
Limitations of the use of cetane index for alternative compression ignition engine fuels Bezaire, Noel; Wadumesthrige, Kapila; Simon Ng, K. Y. Fuel, Vol. 89, Issue 12 https://doi.org/10.1016/j.fuel.2010.07.013	journal	December 2010
Methods for the characterization of Jet Propellent-8: vapor and aerosol Gregg, S. D.; Campbell, J. L.; Fisher, J. W. Biomedical Chromatography, Vol. 21, Issue 5 https://doi.org/10.1002/bmc.776	journal	January 2007
Composition-Explicit Distillation Curves of Alternative Turbine Fuels Gough, R. V.; Bruno, T. J. Energy & Fuels, Vol. 27, Issue 1 https://doi.org/10.1021/ef3016848	journal	December 2012
Low-Temperature Properties of Renewable High-Density Fuel Blends Meylemans, Heather A.; Baldwin, Lawrence C.; Harvey, Benjamin G. Energy & Fuels, Vol. 27, Issue 2 https://doi.org/10.1021/ef301608z	journal	February 2013
Jet Fuel Chemical Composition, Weathering, and Identification as a Contaminant at a Remediation Site, Determined by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry Rodgers, Ryan P.; Blumer, Erin N.; Freitas, Michael A. Analytical Chemistry, Vol. 71, Issue 22 https://doi.org/10.1021/ac9904821	journal	October 1999
Burnout of soot particles in a two-stage burner with a JP-8 surrogate fuel Echavarria, Carlos A.; Jaramillo, Isabel C.; Sarofim, Adel F. Combustion and Flame, Vol. 159, Issue 7 https://doi.org/10.1016/j.combustflame.2012.03.011	journal	July 2012
Autoignition studies of conventional and Fischer–Tropsch jet fuels Wang, Haowei; Oehlschlaeger, Matthew A. Fuel, Vol. 98 https://doi.org/10.1016/j.fuel.2012.03.041	journal	August 2012
Improved Predictive Model for n -Decane Kinetics Across Species, as a Component of Hydrocarbon Mixtures Merrill, E. A.; Gearhart, J. M.; Sterner, T. R. Inhalation Toxicology, Vol. 20, Issue 9 https://doi.org/10.1080/08958370801949159	journal	January 2008
Ignition and extinction of non-premixed flames of single-component liquid hydrocarbons, jet fuels, and their surrogates Holley, A. T.; Dong, Y.; Andac, M. G. Proceedings of the Combustion Institute, Vol. 31, Issue 1 https://doi.org/10.1016/j.proci.2006.07.208	journal	January 2007
Development of an Experimental Database and Chemical Kinetic Models for Surrogate Gasoline Fuels Pitz, W. J.; Cernansky, N. P.; Dryer, F. L. SAE World Congress & Exhibition, SAE Technical Paper Series https://doi.org/10.4271/2007-01-0175	conference	April 2007
Ignition behavior and surrogate modeling of JP-8 and of camelina and tallow hydrotreated renewable jet fuels at low temperatures Allen, Casey; Valco, Daniel; Toulson, Elisa Combustion and Flame, Vol. 160, Issue 2 https://doi.org/10.1016/j.combustflame.2012.10.008	journal	February 2013
Preignition and Autoignition Chemistry of the Xylene Isomers Natelson, Robert H.; Kurman, Matthew S.; Johnson, Rodney O. Combustion Science and Technology, Vol. 183, Issue 9 https://doi.org/10.1080/00102202.2011.559952	journal	September 2011
A surrogate fuel for kerosene Honnet, S.; Seshadri, K.; Niemann, U. Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.06.218	journal	January 2009
Chemical structure of a methane counterflow diffusion flame perturbed with the addition of either JP-8 or a jet fuel surrogate Tosatto, Luca; Mantia, Barbara La; Bufferand, Hugo Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.06.055	journal	January 2009
The Oxidation of Jp-8, Jet-A, and Their Surrogates in the low and Intermediate Temperature Regime at Elevated Pressures Lenhert, David; Miller, David; Cernansky, Nicholas Combustion Science and Technology, Vol. 179, Issue 5 https://doi.org/10.1080/00102200600672011	journal	April 2007
Ignition and Emission Characteristics of Surrogate and Practical Jet Fuels Kahandawala, Moshan S. P.; DeWitt, Matthew J.; Corporan, Edwin Energy & Fuels, Vol. 22, Issue 6 https://doi.org/10.1021/ef800303a	journal	November 2008
Effects of fuel branching on the propagation of octane isomers flames Ji, Chunsheng; Sarathy, S. Mani; Veloo, Peter S. Combustion and Flame, Vol. 159, Issue 4 https://doi.org/10.1016/j.combustflame.2011.12.004	journal	April 2012
Comparison of reactivity in a flow reactor and a single cylinder engine Natelson, Robert H.; Johnson, Rodney O.; Kurman, Matthew S. Experimental Thermal and Fluid Science, Vol. 34, Issue 7 https://doi.org/10.1016/j.expthermflusci.2010.02.009	journal	October 2010
Understanding Ignition Delay Effects With Pure Component Fuels in a Single-Cylinder Diesel Engine Caton, Patrick A.; Hamilton, Leonard J.; Cowart, Jim S. Journal of Engineering for Gas Turbines and Power, Vol. 133, Issue 3 https://doi.org/10.1115/1.4001943	journal	November 2010
A study of JP-8 surrogate coflow flame structure by combined use of laser diagnostics and numerical simulation Tosatto, Luca; Mella, Federico; Long, Marshall B. Combustion and Flame, Vol. 159, Issue 10 https://doi.org/10.1016/j.combustflame.2012.05.001	journal	October 2012
Development and Validation of Detailed and Reduced JP-8 Fuel Chemistry Models Mawid, M.; Park, T.; Sekar, B. 38th AIAA/ASME/SAE/ASEE Joint Propulsion Conference & Exhibit https://doi.org/10.2514/6.2002-3876	conference	June 2012
Unravelling combustion mechanisms through a quantitative understanding of elementary reactions Miller, James A.; Pilling, Michael J.; Troe, Jürgen Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.281	journal	January 2005
Experimental formulation and kinetic model for JP-8 surrogate mixtures Violi, A.; Yan, S.; Eddings, E. G. Combustion Science and Technology, Vol. 174, Issue 11-12 https://doi.org/10.1080/00102200215080	journal	November 2002
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
Fuel and Ethylene Measurements during n-dodecane, methylcyclohexane, and iso-cetane pyrolysis in shock tubes MacDonald, Megan E.; Ren, Wei; Zhu, Yangye Fuel, Vol. 103 https://doi.org/10.1016/j.fuel.2012.09.068	journal	January 2013
An experimental and kinetic modeling study of n-dodecane pyrolysis and oxidation Banerjee, Sayak; Tangko, Rei; Sheen, David A. Combustion and Flame, Vol. 163 https://doi.org/10.1016/j.combustflame.2015.08.005	journal	January 2016
Experimental and modelling investigation of the thermal decomposition of n-dodecane Dahm, K. D.; Virk, P. S.; Bounaceur, R. Journal of Analytical and Applied Pyrolysis, Vol. 71, Issue 2 https://doi.org/10.1016/j.jaap.2003.11.005	journal	June 2004
Thermal decomposition of n-dodecane: Experiments and kinetic modeling Herbinet, Olivier; Marquaire, Paul-Marie; Battin-Leclerc, Frédérique Journal of Analytical and Applied Pyrolysis, Vol. 78, Issue 2 https://doi.org/10.1016/j.jaap.2006.10.010	journal	March 2007
Thermolysis of higher molecular weight straight-chain alkanes (C9-C22) Zhou, Peizheng; Hollis, O. L.; Crynes, Billy L. Industrial & Engineering Chemistry Research, Vol. 26, Issue 4 https://doi.org/10.1021/ie00064a038	journal	April 1987
Thermal Decomposition of C ₁₀ −C ₁₄ Normal Alkanes in Near-Critical and Supercritical Regions: Product Distributions and Reaction Mechanisms Yu, Jian; Eser, Semih Industrial & Engineering Chemistry Research, Vol. 36, Issue 3 https://doi.org/10.1021/ie960392b	journal	March 1997
Kinetics of Supercritical-Phase Thermal Decomposition of C ₁₀ −C ₁₄ Normal Alkanes and Their Mixtures Yu, Jian; Eser, Semih Industrial & Engineering Chemistry Research, Vol. 36, Issue 3 https://doi.org/10.1021/ie9603934	journal	March 1997
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
Lumping and Reduction of Detailed Kinetic Schemes: an Effective Coupling Stagni, Alessandro; Cuoci, Alberto; Frassoldati, Alessio Industrial & Engineering Chemistry Research, Vol. 53, Issue 22 https://doi.org/10.1021/ie403272f	journal	December 2013
Experimental and Modeling Study of the Low-Temperature Oxidation of Large Alkanes Biet, Joffrey; Hakka, Mohammed Hichem; Warth, Valérie Energy & Fuels, Vol. 22, Issue 4 https://doi.org/10.1021/ef8000746	journal	July 2008
Detailed and simplified kinetic models of n-dodecane oxidation: The role of fuel cracking in aliphatic hydrocarbon combustion You, Xiaoqing; Egolfopoulos, Fokion N.; Wang, Hai Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.06.041	journal	January 2009
A jet fuel surrogate formulated by real fuel properties Dooley, Stephen; Won, Sang Hee; Chaos, Marcos Combustion and Flame, Vol. 157, Issue 12 https://doi.org/10.1016/j.combustflame.2010.07.001	journal	December 2010
A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane Westbrook, Charles K.; Pitz, William J.; Herbinet, Olivier Combustion and Flame, Vol. 156, Issue 1 https://doi.org/10.1016/j.combustflame.2008.07.014	journal	January 2009
A chemical mechanism for low to high temperature oxidation of n-dodecane as a component of transportation fuel surrogates Narayanaswamy, Krithika; Pepiot, Perrine; Pitsch, Heinz Combustion and Flame, Vol. 161, Issue 4 https://doi.org/10.1016/j.combustflame.2013.10.012	journal	April 2014
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
Photoionization mass spectrometer for studies of flame chemistry with a synchrotron light source Cool, Terrill A.; McIlroy, Andrew; Qi, Fei Review of Scientific Instruments, Vol. 76, Issue 9 https://doi.org/10.1063/1.2010307	journal	September 2005
Isomeric identification of polycyclic aromatic hydrocarbons formed in combustion with tunable vacuum ultraviolet photoionization Qi, Fei; Yang, Rui; Yang, Bin Review of Scientific Instruments, Vol. 77, Issue 8 https://doi.org/10.1063/1.2234855	journal	August 2006
An experimental study of the premixed benzene/oxygen/argon flame with tunable synchrotron photoionization Yang, Bin; Li, Yuyang; Wei, Lixia Proceedings of the Combustion Institute, Vol. 31, Issue 1 https://doi.org/10.1016/j.proci.2006.07.171	journal	January 2007
Identification of combustion intermediates in isomeric fuel-rich premixed butanol–oxygen flames at low pressure Yang, B.; Oswald, P.; Li, Y. Combustion and Flame, Vol. 148, Issue 4 https://doi.org/10.1016/j.combustflame.2006.12.001	journal	March 2007
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
Investigation of the rich premixed laminar acetylene/oxygen/argon flame: Comprehensive flame structure and special concerns of polyynes Li, Yuyang; Zhang, Lidong; Tian, Zhenyu Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.07.009	journal	January 2009
Recent Applications of Synchrotron VUV Photoionization Mass Spectrometry: Insight into Combustion Chemistry Li, Yuyang; Qi, Fei Accounts of Chemical Research, Vol. 43, Issue 1 https://doi.org/10.1021/ar900130b	journal	January 2010
Kinetic modeling study of toluene pyrolysis at low pressure Zhang, Lidong; Cai, Jianghuai; Zhang, Taichang Combustion and Flame, Vol. 157, Issue 9 https://doi.org/10.1016/j.combustflame.2010.04.002	journal	September 2010
Combustion of butanol isomers – A detailed molecular beam mass spectrometry investigation of their flame chemistry Oßwald, Patrick; Güldenberg, Hanna; Kohse-Höinghaus, Katharina Combustion and Flame, Vol. 158, Issue 1 https://doi.org/10.1016/j.combustflame.2010.06.003	journal	January 2011
Combustion chemistry probed by synchrotron VUV photoionization mass spectrometry Qi, Fei Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.09.002	journal	January 2013
Studies of a fuel-rich propane flame with photoionization mass spectrometry Cool, Terrill A.; Nakajima, Koichi; Taatjes, Craig A. Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.103	journal	January 2005
Photoionization cross sections for reaction intermediates in hydrocarbon combustion Cool, Terrill A.; Wang, Juan; Nakajima, Koichi International Journal of Mass Spectrometry, Vol. 247, Issue 1-3 https://doi.org/10.1016/j.ijms.2005.08.018	journal	December 2005
A VUV Photoionization Study of the Formation of the Indene Molecule and Its Isomers Zhang, Fangtong; Kaiser, Ralf I.; Kislov, Vadim V. The Journal of Physical Chemistry Letters, Vol. 2, Issue 14 https://doi.org/10.1021/jz200715u	journal	June 2011
A Combined Experimental and Computational Study on the Ionization Energies of the Cyclic and Linear C3H Isomers Kaiser, Ralf I.; Belau, Leonid; Leone, Stephen R. ChemPhysChem, Vol. 8, Issue 8 https://doi.org/10.1002/cphc.200700109	journal	June 2007
Untangling the chemical evolution of Titan's atmosphere and surface–from homogeneous to heterogeneous chemistry Kaiser, Ralf I.; Maksyutenko, Pavlo; Ennis, Courtney Faraday Discussions, Vol. 147 https://doi.org/10.1039/c003599h	journal	January 2010
On the ionization energies of C4H3 isomers Kaiser, Ralf I.; Mebel, Alexander; Kostko, Oleg Chemical Physics Letters, Vol. 485, Issue 4-6 https://doi.org/10.1016/j.cplett.2009.12.027	journal	January 2010
DETERMINATION OF IONIZATION ENERGIES OF C _n N ( n = 4-12): VACUUM ULTRAVIOLET PHOTOIONIZATION EXPERIMENTS AND THEORETICAL CALCULATIONS Kostko, Oleg; Zhou, Jia; Sun, Bian Jian The Astrophysical Journal, Vol. 717, Issue 2 https://doi.org/10.1088/0004-637X/717/2/674	journal	June 2010
AN EXPERIMENTAL AND THEORETICAL STUDY OF THE IONIZATION ENERGIES OF SiC ₂ H _x ( x = 0, 1, 2) ISOMERS Kaiser, Ralf I.; Krishtal, Sergey P.; Mebel, Alexander M. The Astrophysical Journal, Vol. 761, Issue 2 https://doi.org/10.1088/0004-637X/761/2/178	journal	December 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
A VUV photoionization study of the multichannel reaction of phenyl radicals with 1,3-butadiene under combustion relevant conditions Golan, Amir; Ahmed, Musahid; Mebel, Alexander M. Phys. Chem. Chem. Phys., Vol. 15, Issue 1 https://doi.org/10.1039/C2CP42848B	journal	January 2013
Hydrogen Abstraction/Acetylene Addition Revealed Parker, Dorian S. N.; Kaiser, Ralf I.; Troy, Tyler P. Angewandte Chemie International Edition, Vol. 53, Issue 30 https://doi.org/10.1002/anie.201404537	journal	June 2014
Pyrolysis of furan in a microreactor Urness, Kimberly N.; Guan, Qi; Golan, Amir The Journal of Chemical Physics, Vol. 139, Issue 12 https://doi.org/10.1063/1.4821600	journal	September 2013
The properties of a micro-reactor for the study of the unimolecular decomposition of large molecules Guan, Qi; Urness, Kimberly N.; Ormond, Thomas K. International Reviews in Physical Chemistry, Vol. 33, Issue 4 https://doi.org/10.1080/0144235X.2014.967951	journal	September 2014
Gaussian-3 (G3) theory for molecules containing first and second-row atoms Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C. The Journal of Chemical Physics, Vol. 109, Issue 18 https://doi.org/10.1063/1.477422	journal	November 1998
Gaussian-3 theory using density functional geometries and zero-point energies Baboul, Anwar G.; Curtiss, Larry A.; Redfern, Paul C. The Journal of Chemical Physics, Vol. 110, Issue 16 https://doi.org/10.1063/1.478676	journal	April 1999
Gaussian-3 theory using coupled cluster energies Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C. Chemical Physics Letters, Vol. 314, Issue 1-2 https://doi.org/10.1016/S0009-2614(99)01126-4	journal	November 1999
Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions Georgievskii, Yuri; Miller, James A.; Burke, Michael P. The Journal of Physical Chemistry A, Vol. 117, Issue 46 https://doi.org/10.1021/jp4060704	journal	May 2013
Theory of thermal unimolecular reactions at low pressures. I. Solutions of the master equation Troe, J. The Journal of Chemical Physics, Vol. 66, Issue 11 https://doi.org/10.1063/1.433837	journal	June 1977
“Third-Body” collision efficiencies for combustion modeling: Hydrocarbons in atomic and diatomic baths Jasper, Ahren W.; Oana, C. Melania; Miller, James A. Proceedings of the Combustion Institute, Vol. 35, Issue 1 https://doi.org/10.1016/j.proci.2014.05.105	journal	January 2015
Lennard–Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials Jasper, Ahren W.; Miller, James A. Combustion and Flame, Vol. 161, Issue 1 https://doi.org/10.1016/j.combustflame.2013.08.004	journal	January 2014
Predictive Theory for Hydrogen Atom−Hydrocarbon Radical Association Kinetics Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 109, Issue 21 https://doi.org/10.1021/jp0508608	journal	June 2005
Predictive theory for the combination kinetics of two alkyl radicals Klippenstein, Stephen J.; Georgievskii, Yuri; Harding, Lawrence B. Physical Chemistry Chemical Physics, Vol. 8, Issue 10 https://doi.org/10.1039/b515914h	journal	January 2006
High-temperature rate constants for H/D + C2H6 and C3H8 Sivaramakrishnan, R.; Michael, J. V.; Ruscic, B. International Journal of Chemical Kinetics, Vol. 44, Issue 3 https://doi.org/10.1002/kin.20607	journal	January 2012
Chemical Kinetic Data Base for Combustion Chemistry. Part 3: Propane Tsang, Wing Journal of Physical and Chemical Reference Data, Vol. 17, Issue 2 https://doi.org/10.1063/1.555806	journal	April 1988
Rate constants for hydrogen + oxygen system, and for H atoms and OH radicals + alkanes Baldwin, Roy R.; Walker, Raymond W. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 75, Issue 0 https://doi.org/10.1039/f19797500140	journal	January 1979
Supercritical Pyrolysis of Decalin, Tetralin,and N-Decane at 700—800K. Product Distribution and Reaction Mechanism Stewart, J.; Brezinsky, K.; Glassman, I. Combustion Science and Technology, Vol. 136, Issue 1 https://doi.org/10.1080/00102209808924178	journal	July 1998
Ab initio /RRKM approach toward the understanding of ethylene photodissociation Chang, A. H. H.; Mebel, A. M.; Yang, X. -M. The Journal of Chemical Physics, Vol. 109, Issue 7 https://doi.org/10.1063/1.476877	journal	August 1998
Combustion Chemistry: Important Features of the C ₃ H ₅ Potential Energy Surface, Including Allyl Radical, Propargyl + H ₂ , Allene + H, and Eight Transition States Narendrapurapu, Beulah S.; Simmonett, Andrew C.; Schaefer, Henry F. The Journal of Physical Chemistry A, Vol. 115, Issue 49 https://doi.org/10.1021/jp206389q	journal	December 2011
Isomer-specific combustion chemistry in allene and propyne flames Hansen, Nils; Miller, James A.; Westmoreland, Phillip R. Combustion and Flame, Vol. 156, Issue 11 https://doi.org/10.1016/j.combustflame.2009.07.014	journal	November 2009
Reactions over Multiple, Interconnected Potential Wells: Unimolecular and Bimolecular Reactions on a C ₃ H ₅ Potential ^† Miller, James A.; Senosiain, Juan P.; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 112, Issue 39 https://doi.org/10.1021/jp804510k	journal	October 2008
Comparison of two-body and three-body decomposition of ethanedial, propanal, propenal, n -butane, 1-butene, and 1,3-butadiene Chin, Chih-Hao; Lee, Shih-Huang The Journal of Chemical Physics, Vol. 136, Issue 2 https://doi.org/10.1063/1.3675682	journal	January 2012
Reaction Mechanism and Product Branching Ratios of the CH + C ₃ H ₆ Reaction: A Theoretical Study Ribeiro, Joao Marcelo; Mebel, Alexander M. The Journal of Physical Chemistry A, Vol. 120, Issue 11 https://doi.org/10.1021/acs.jpca.5b12588	journal	March 2016
Oscillator strengths (10-70 eV) for absorption, ionization and dissociation in H ₂ , HD and D ₂ , obtained by an electron-ion coincidence method Backx, C.; Wight, G. R.; Wiel, M. J. Van der Journal of Physics B: Atomic and Molecular Physics, Vol. 9, Issue 2 https://doi.org/10.1088/0022-3700/9/2/018	journal	February 1976
Absolute photoionization cross-section of the propargyl radical Savee, John D.; Soorkia, Satchin; Welz, Oliver The Journal of Chemical Physics, Vol. 136, Issue 13 https://doi.org/10.1063/1.3698282	journal	April 2012
Ionization yields, total absorption, and dissociative photoionization cross sections of CH ₄ from 110 to 950 Å Samson, James A. R.; Haddad, G. N.; Masuoka, T. The Journal of Chemical Physics, Vol. 90, Issue 12 https://doi.org/10.1063/1.456267	journal	June 1989
Absolute Photoionization Cross Section of the Ethyl Radical in the Range 8–11.5 eV: Synchrotron and Vacuum Ultraviolet Laser Measurements Gans, Bérenger; Garcia, Gustavo A.; Boyé-Péronne, Séverine The Journal of Physical Chemistry A, Vol. 115, Issue 21 https://doi.org/10.1021/jp202648m	journal	June 2011
Absolute photoionization cross-sections of some combustion intermediates Yang, Bin; Wang, Juan; Cool, Terrill A. International Journal of Mass Spectrometry, Vol. 309 https://doi.org/10.1016/j.ijms.2011.09.006	journal	January 2012
Determination of absolute photoionization cross sections for isomers of C3H5: allyl and 2-propenyl radicals Robinson, Jason C.; Sveum, Niels E.; Neumark, Daniel M. Chemical Physics Letters, Vol. 383, Issue 5-6 https://doi.org/10.1016/j.cplett.2003.11.075	journal	January 2004
Predominant decay channel for superexcited organic molecules Koizumi, Hitoshi The Journal of Chemical Physics, Vol. 95, Issue 8 https://doi.org/10.1063/1.461605	journal	October 1991
Near-threshold absolute photoionization cross-sections of some reaction intermediates in combustion Wang, Juan; Yang, Bin; Cool, Terrill A. International Journal of Mass Spectrometry, Vol. 269, Issue 3 https://doi.org/10.1016/j.ijms.2007.10.013	journal	February 2008
Determination of absolute photoionization cross-sections of alkanes and cyclo -alkanes Zhou, Zhongyue; Zhang, Lidong; Xie, Mingfeng Rapid Communications in Mass Spectrometry, Vol. 24, Issue 9 https://doi.org/10.1002/rcm.4523	journal	May 2010

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Title: Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C₁₂H₂₆)