Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C12H26)
Abstract
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 producingmore »
- Authors:
-
- 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
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); US Air Force Office of Scientific Research (AFOSR)
- OSTI Identifier:
- 1459384
- Grant/Contract Number:
- AC02-05CH11231; FA9550-15-1-0011
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
- Additional Journal Information:
- Journal Volume: 121; Journal Issue: 6; Journal ID: ISSN 1089-5639
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Zhao, Long, Yang, Tao, Kaiser, Ralf I., Troy, Tyler P., Ahmed, Musahid, Ribeiro, Joao Marcelo, Belisario-Lara, Daniel, and Mebel, Alexander M. Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C12H26). United States: N. p., 2017.
Web. doi:10.1021/acs.jpca.6b11817.
Zhao, Long, Yang, Tao, Kaiser, Ralf I., Troy, Tyler P., Ahmed, Musahid, Ribeiro, Joao Marcelo, Belisario-Lara, Daniel, & Mebel, Alexander M. Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C12H26). United States. https://doi.org/10.1021/acs.jpca.6b11817
Zhao, Long, Yang, Tao, Kaiser, Ralf I., Troy, Tyler P., Ahmed, Musahid, Ribeiro, Joao Marcelo, Belisario-Lara, Daniel, and Mebel, Alexander M. Mon .
"Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C12H26)". United States. https://doi.org/10.1021/acs.jpca.6b11817. https://www.osti.gov/servlets/purl/1459384.
@article{osti_1459384,
title = {Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C12H26)},
author = {Zhao, Long and Yang, Tao and Kaiser, Ralf I. and Troy, Tyler P. and Ahmed, Musahid and Ribeiro, Joao Marcelo and Belisario-Lara, Daniel and Mebel, Alexander M.},
abstractNote = {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.},
doi = {10.1021/acs.jpca.6b11817},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 6,
volume = 121,
place = {United States},
year = {Mon Jan 16 00:00:00 EST 2017},
month = {Mon Jan 16 00:00:00 EST 2017}
}
Web of Science
Works referenced in this record:
Comparison of JP-8 and JP-8+100 with the Advanced Distillation Curve Approach
journal, August 2012
- Bruno, Thomas J.; Abel, Kathryn R.; Riggs, Jennifer R.
- Energy & Fuels, Vol. 26, Issue 9
Limitations of the use of cetane index for alternative compression ignition engine fuels
journal, December 2010
- Bezaire, Noel; Wadumesthrige, Kapila; Simon Ng, K. Y.
- Fuel, Vol. 89, Issue 12
Methods for the characterization of Jet Propellent-8: vapor and aerosol
journal, January 2007
- Gregg, S. D.; Campbell, J. L.; Fisher, J. W.
- Biomedical Chromatography, Vol. 21, Issue 5
Composition-Explicit Distillation Curves of Alternative Turbine Fuels
journal, December 2012
- Gough, R. V.; Bruno, T. J.
- Energy & Fuels, Vol. 27, Issue 1
Low-Temperature Properties of Renewable High-Density Fuel Blends
journal, February 2013
- Meylemans, Heather A.; Baldwin, Lawrence C.; Harvey, Benjamin G.
- Energy & Fuels, Vol. 27, Issue 2
Jet Fuel Chemical Composition, Weathering, and Identification as a Contaminant at a Remediation Site, Determined by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
journal, October 1999
- Rodgers, Ryan P.; Blumer, Erin N.; Freitas, Michael A.
- Analytical Chemistry, Vol. 71, Issue 22
Burnout of soot particles in a two-stage burner with a JP-8 surrogate fuel
journal, July 2012
- Echavarria, Carlos A.; Jaramillo, Isabel C.; Sarofim, Adel F.
- Combustion and Flame, Vol. 159, Issue 7
Autoignition studies of conventional and Fischer–Tropsch jet fuels
journal, August 2012
- Wang, Haowei; Oehlschlaeger, Matthew A.
- Fuel, Vol. 98
Improved Predictive Model for n -Decane Kinetics Across Species, as a Component of Hydrocarbon Mixtures
journal, January 2008
- Merrill, E. A.; Gearhart, J. M.; Sterner, T. R.
- Inhalation Toxicology, Vol. 20, Issue 9
Ignition and extinction of non-premixed flames of single-component liquid hydrocarbons, jet fuels, and their surrogates
journal, January 2007
- Holley, A. T.; Dong, Y.; Andac, M. G.
- Proceedings of the Combustion Institute, Vol. 31, Issue 1
Development of an Experimental Database and Chemical Kinetic Models for Surrogate Gasoline Fuels
conference, April 2007
- Pitz, W. J.; Cernansky, N. P.; Dryer, F. L.
- SAE World Congress & Exhibition, SAE Technical Paper Series
Ignition behavior and surrogate modeling of JP-8 and of camelina and tallow hydrotreated renewable jet fuels at low temperatures
journal, February 2013
- Allen, Casey; Valco, Daniel; Toulson, Elisa
- Combustion and Flame, Vol. 160, Issue 2
Preignition and Autoignition Chemistry of the Xylene Isomers
journal, September 2011
- Natelson, Robert H.; Kurman, Matthew S.; Johnson, Rodney O.
- Combustion Science and Technology, Vol. 183, Issue 9
A surrogate fuel for kerosene
journal, January 2009
- Honnet, S.; Seshadri, K.; Niemann, U.
- Proceedings of the Combustion Institute, Vol. 32, Issue 1
Chemical structure of a methane counterflow diffusion flame perturbed with the addition of either JP-8 or a jet fuel surrogate
journal, January 2009
- Tosatto, Luca; Mantia, Barbara La; Bufferand, Hugo
- Proceedings of the Combustion Institute, Vol. 32, Issue 1
The Oxidation of Jp-8, Jet-A, and Their Surrogates in the low and Intermediate Temperature Regime at Elevated Pressures
journal, April 2007
- Lenhert, David; Miller, David; Cernansky, Nicholas
- Combustion Science and Technology, Vol. 179, Issue 5
Ignition and Emission Characteristics of Surrogate and Practical Jet Fuels
journal, November 2008
- Kahandawala, Moshan S. P.; DeWitt, Matthew J.; Corporan, Edwin
- Energy & Fuels, Vol. 22, Issue 6
Effects of fuel branching on the propagation of octane isomers flames
journal, April 2012
- Ji, Chunsheng; Sarathy, S. Mani; Veloo, Peter S.
- Combustion and Flame, Vol. 159, Issue 4
Comparison of reactivity in a flow reactor and a single cylinder engine
journal, October 2010
- Natelson, Robert H.; Johnson, Rodney O.; Kurman, Matthew S.
- Experimental Thermal and Fluid Science, Vol. 34, Issue 7
Understanding Ignition Delay Effects With Pure Component Fuels in a Single-Cylinder Diesel Engine
journal, November 2010
- Caton, Patrick A.; Hamilton, Leonard J.; Cowart, Jim S.
- Journal of Engineering for Gas Turbines and Power, Vol. 133, Issue 3
A study of JP-8 surrogate coflow flame structure by combined use of laser diagnostics and numerical simulation
journal, October 2012
- Tosatto, Luca; Mella, Federico; Long, Marshall B.
- Combustion and Flame, Vol. 159, Issue 10
Development and Validation of Detailed and Reduced JP-8 Fuel Chemistry Models
conference, June 2012
- Mawid, M.; Park, T.; Sekar, B.
- 38th AIAA/ASME/SAE/ASEE Joint Propulsion Conference & Exhibit
Unravelling combustion mechanisms through a quantitative understanding of elementary reactions
journal, January 2005
- Miller, James A.; Pilling, Michael J.; Troe, Jürgen
- Proceedings of the Combustion Institute, Vol. 30, Issue 1
Experimental formulation and kinetic model for JP-8 surrogate mixtures
journal, November 2002
- Violi, A.; Yan, S.; Eddings, E. G.
- Combustion Science and Technology, Vol. 174, Issue 11-12
Experimental and modeling study on the pyrolysis and oxidation of n-decane and n-dodecane
journal, January 2013
- Malewicki, Tomasz; Brezinsky, Kenneth
- Proceedings of the Combustion Institute, Vol. 34, Issue 1
Fuel and Ethylene Measurements during n-dodecane, methylcyclohexane, and iso-cetane pyrolysis in shock tubes
journal, January 2013
- MacDonald, Megan E.; Ren, Wei; Zhu, Yangye
- Fuel, Vol. 103
An experimental and kinetic modeling study of n-dodecane pyrolysis and oxidation
journal, January 2016
- Banerjee, Sayak; Tangko, Rei; Sheen, David A.
- Combustion and Flame, Vol. 163
Experimental and modelling investigation of the thermal decomposition of n-dodecane
journal, June 2004
- Dahm, K. D.; Virk, P. S.; Bounaceur, R.
- Journal of Analytical and Applied Pyrolysis, Vol. 71, Issue 2
Thermal decomposition of n-dodecane: Experiments and kinetic modeling
journal, March 2007
- Herbinet, Olivier; Marquaire, Paul-Marie; Battin-Leclerc, Frédérique
- Journal of Analytical and Applied Pyrolysis, Vol. 78, Issue 2
Thermolysis of higher molecular weight straight-chain alkanes (C9-C22)
journal, April 1987
- Zhou, Peizheng; Hollis, O. L.; Crynes, Billy L.
- Industrial & Engineering Chemistry Research, Vol. 26, Issue 4
Thermal Decomposition of C 10 −C 14 Normal Alkanes in Near-Critical and Supercritical Regions: Product Distributions and Reaction Mechanisms
journal, March 1997
- Yu, Jian; Eser, Semih
- Industrial & Engineering Chemistry Research, Vol. 36, Issue 3
Kinetics of Supercritical-Phase Thermal Decomposition of C 10 −C 14 Normal Alkanes and Their Mixtures
journal, March 1997
- Yu, Jian; Eser, Semih
- Industrial & Engineering Chemistry Research, Vol. 36, Issue 3
Wide-Range Kinetic Modeling Study of the Pyrolysis, Partial Oxidation, and Combustion of Heavy n -Alkanes
journal, July 2005
- Ranzi, Eliseo; Frassoldati, Alessio; Granata, Silvia
- Industrial & Engineering Chemistry Research, Vol. 44, Issue 14
Lumping and Reduction of Detailed Kinetic Schemes: an Effective Coupling
journal, December 2013
- Stagni, Alessandro; Cuoci, Alberto; Frassoldati, Alessio
- Industrial & Engineering Chemistry Research, Vol. 53, Issue 22
Experimental and Modeling Study of the Low-Temperature Oxidation of Large Alkanes
journal, July 2008
- Biet, Joffrey; Hakka, Mohammed Hichem; Warth, Valérie
- Energy & Fuels, Vol. 22, Issue 4
Detailed and simplified kinetic models of n-dodecane oxidation: The role of fuel cracking in aliphatic hydrocarbon combustion
journal, January 2009
- You, Xiaoqing; Egolfopoulos, Fokion N.; Wang, Hai
- Proceedings of the Combustion Institute, Vol. 32, Issue 1
A jet fuel surrogate formulated by real fuel properties
journal, December 2010
- Dooley, Stephen; Won, Sang Hee; Chaos, Marcos
- Combustion and Flame, Vol. 157, Issue 12
A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane
journal, January 2009
- Westbrook, Charles K.; Pitz, William J.; Herbinet, Olivier
- Combustion and Flame, Vol. 156, Issue 1
A chemical mechanism for low to high temperature oxidation of n-dodecane as a component of transportation fuel surrogates
journal, April 2014
- Narayanaswamy, Krithika; Pepiot, Perrine; Pitsch, Heinz
- Combustion and Flame, Vol. 161, Issue 4
Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n -Decane ( n -C 10 H 22 )
journal, February 2017
- Zhao, Long; Yang, Tao; Kaiser, Ralf I.
- The Journal of Physical Chemistry A, Vol. 121, Issue 6
Photoionization mass spectrometer for studies of flame chemistry with a synchrotron light source
journal, September 2005
- Cool, Terrill A.; McIlroy, Andrew; Qi, Fei
- Review of Scientific Instruments, Vol. 76, Issue 9
Isomeric identification of polycyclic aromatic hydrocarbons formed in combustion with tunable vacuum ultraviolet photoionization
journal, August 2006
- Qi, Fei; Yang, Rui; Yang, Bin
- Review of Scientific Instruments, Vol. 77, Issue 8
An experimental study of the premixed benzene/oxygen/argon flame with tunable synchrotron photoionization
journal, January 2007
- Yang, Bin; Li, Yuyang; Wei, Lixia
- Proceedings of the Combustion Institute, Vol. 31, Issue 1
Identification of combustion intermediates in isomeric fuel-rich premixed butanol–oxygen flames at low pressure
journal, March 2007
- Yang, B.; Oswald, P.; Li, Y.
- Combustion and Flame, Vol. 148, Issue 4
Experimental Study of a Fuel-Rich Premixed Toluene Flame at Low Pressure
journal, March 2009
- Li, Yuyang; Zhang, Lidong; Tian, Zhenyu
- Energy & Fuels, Vol. 23, Issue 3
Investigation of the rich premixed laminar acetylene/oxygen/argon flame: Comprehensive flame structure and special concerns of polyynes
journal, January 2009
- Li, Yuyang; Zhang, Lidong; Tian, Zhenyu
- Proceedings of the Combustion Institute, Vol. 32, Issue 1
Recent Applications of Synchrotron VUV Photoionization Mass Spectrometry: Insight into Combustion Chemistry
journal, January 2010
- Li, Yuyang; Qi, Fei
- Accounts of Chemical Research, Vol. 43, Issue 1
Kinetic modeling study of toluene pyrolysis at low pressure
journal, September 2010
- Zhang, Lidong; Cai, Jianghuai; Zhang, Taichang
- Combustion and Flame, Vol. 157, Issue 9
Combustion of butanol isomers – A detailed molecular beam mass spectrometry investigation of their flame chemistry
journal, January 2011
- Oßwald, Patrick; Güldenberg, Hanna; Kohse-Höinghaus, Katharina
- Combustion and Flame, Vol. 158, Issue 1
Combustion chemistry probed by synchrotron VUV photoionization mass spectrometry
journal, January 2013
- Qi, Fei
- Proceedings of the Combustion Institute, Vol. 34, Issue 1
Studies of a fuel-rich propane flame with photoionization mass spectrometry
journal, January 2005
- Cool, Terrill A.; Nakajima, Koichi; Taatjes, Craig A.
- Proceedings of the Combustion Institute, Vol. 30, Issue 1
Photoionization cross sections for reaction intermediates in hydrocarbon combustion
journal, December 2005
- Cool, Terrill A.; Wang, Juan; Nakajima, Koichi
- International Journal of Mass Spectrometry, Vol. 247, Issue 1-3
A VUV Photoionization Study of the Formation of the Indene Molecule and Its Isomers
journal, June 2011
- Zhang, Fangtong; Kaiser, Ralf I.; Kislov, Vadim V.
- The Journal of Physical Chemistry Letters, Vol. 2, Issue 14
A Combined Experimental and Computational Study on the Ionization Energies of the Cyclic and Linear C3H Isomers
journal, June 2007
- Kaiser, Ralf I.; Belau, Leonid; Leone, Stephen R.
- ChemPhysChem, Vol. 8, Issue 8
Untangling the chemical evolution of Titan's atmosphere and surface–from homogeneous to heterogeneous chemistry
journal, January 2010
- Kaiser, Ralf I.; Maksyutenko, Pavlo; Ennis, Courtney
- Faraday Discussions, Vol. 147
On the ionization energies of C4H3 isomers
journal, January 2010
- Kaiser, Ralf I.; Mebel, Alexander; Kostko, Oleg
- Chemical Physics Letters, Vol. 485, Issue 4-6
DETERMINATION OF IONIZATION ENERGIES OF C n N ( n = 4-12): VACUUM ULTRAVIOLET PHOTOIONIZATION EXPERIMENTS AND THEORETICAL CALCULATIONS
journal, June 2010
- Kostko, Oleg; Zhou, Jia; Sun, Bian Jian
- The Astrophysical Journal, Vol. 717, Issue 2
AN EXPERIMENTAL AND THEORETICAL STUDY OF THE IONIZATION ENERGIES OF SiC 2 H x ( x = 0, 1, 2) ISOMERS
journal, December 2012
- Kaiser, Ralf I.; Krishtal, Sergey P.; Mebel, Alexander M.
- The Astrophysical Journal, Vol. 761, Issue 2
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
journal, March 2012
- Zhang, Fangtong; Kaiser, Ralf I.; Golan, Amir
- The Journal of Physical Chemistry A, Vol. 116, Issue 14
A VUV photoionization study of the multichannel reaction of phenyl radicals with 1,3-butadiene under combustion relevant conditions
journal, January 2013
- Golan, Amir; Ahmed, Musahid; Mebel, Alexander M.
- Phys. Chem. Chem. Phys., Vol. 15, Issue 1
Hydrogen Abstraction/Acetylene Addition Revealed
journal, June 2014
- Parker, Dorian S. N.; Kaiser, Ralf I.; Troy, Tyler P.
- Angewandte Chemie International Edition, Vol. 53, Issue 30
Pyrolysis of furan in a microreactor
journal, September 2013
- Urness, Kimberly N.; Guan, Qi; Golan, Amir
- The Journal of Chemical Physics, Vol. 139, Issue 12
The properties of a micro-reactor for the study of the unimolecular decomposition of large molecules
journal, September 2014
- Guan, Qi; Urness, Kimberly N.; Ormond, Thomas K.
- International Reviews in Physical Chemistry, Vol. 33, Issue 4
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
journal, November 1998
- Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C.
- The Journal of Chemical Physics, Vol. 109, Issue 18
Gaussian-3 theory using density functional geometries and zero-point energies
journal, April 1999
- Baboul, Anwar G.; Curtiss, Larry A.; Redfern, Paul C.
- The Journal of Chemical Physics, Vol. 110, Issue 16
Gaussian-3 theory using coupled cluster energies
journal, November 1999
- Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C.
- Chemical Physics Letters, Vol. 314, Issue 1-2
Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions
journal, May 2013
- Georgievskii, Yuri; Miller, James A.; Burke, Michael P.
- The Journal of Physical Chemistry A, Vol. 117, Issue 46
Theory of thermal unimolecular reactions at low pressures. I. Solutions of the master equation
journal, June 1977
- Troe, J.
- The Journal of Chemical Physics, Vol. 66, Issue 11
“Third-Body” collision efficiencies for combustion modeling: Hydrocarbons in atomic and diatomic baths
journal, January 2015
- Jasper, Ahren W.; Oana, C. Melania; Miller, James A.
- Proceedings of the Combustion Institute, Vol. 35, Issue 1
Lennard–Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials
journal, January 2014
- Jasper, Ahren W.; Miller, James A.
- Combustion and Flame, Vol. 161, Issue 1
Predictive Theory for Hydrogen Atom−Hydrocarbon Radical Association Kinetics
journal, June 2005
- Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J.
- The Journal of Physical Chemistry A, Vol. 109, Issue 21
Predictive theory for the combination kinetics of two alkyl radicals
journal, January 2006
- Klippenstein, Stephen J.; Georgievskii, Yuri; Harding, Lawrence B.
- Physical Chemistry Chemical Physics, Vol. 8, Issue 10
High-temperature rate constants for H/D + C2H6 and C3H8
journal, January 2012
- Sivaramakrishnan, R.; Michael, J. V.; Ruscic, B.
- International Journal of Chemical Kinetics, Vol. 44, Issue 3
Chemical Kinetic Data Base for Combustion Chemistry. Part 3: Propane
journal, April 1988
- Tsang, Wing
- Journal of Physical and Chemical Reference Data, Vol. 17, Issue 2
Rate constants for hydrogen + oxygen system, and for H atoms and OH radicals + alkanes
journal, January 1979
- Baldwin, Roy R.; Walker, Raymond W.
- Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 75, Issue 0
Supercritical Pyrolysis of Decalin, Tetralin,and N-Decane at 700—800K. Product Distribution and Reaction Mechanism
journal, July 1998
- Stewart, J.; Brezinsky, K.; Glassman, I.
- Combustion Science and Technology, Vol. 136, Issue 1
Ab initio /RRKM approach toward the understanding of ethylene photodissociation
journal, August 1998
- Chang, A. H. H.; Mebel, A. M.; Yang, X. -M.
- The Journal of Chemical Physics, Vol. 109, Issue 7
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
journal, December 2011
- Narendrapurapu, Beulah S.; Simmonett, Andrew C.; Schaefer, Henry F.
- The Journal of Physical Chemistry A, Vol. 115, Issue 49
Isomer-specific combustion chemistry in allene and propyne flames
journal, November 2009
- Hansen, Nils; Miller, James A.; Westmoreland, Phillip R.
- Combustion and Flame, Vol. 156, Issue 11
Reactions over Multiple, Interconnected Potential Wells: Unimolecular and Bimolecular Reactions on a C 3 H 5 Potential †
journal, October 2008
- Miller, James A.; Senosiain, Juan P.; Klippenstein, Stephen J.
- The Journal of Physical Chemistry A, Vol. 112, Issue 39
Comparison of two-body and three-body decomposition of ethanedial, propanal, propenal, n -butane, 1-butene, and 1,3-butadiene
journal, January 2012
- Chin, Chih-Hao; Lee, Shih-Huang
- The Journal of Chemical Physics, Vol. 136, Issue 2
Reaction Mechanism and Product Branching Ratios of the CH + C 3 H 6 Reaction: A Theoretical Study
journal, March 2016
- Ribeiro, Joao Marcelo; Mebel, Alexander M.
- The Journal of Physical Chemistry A, Vol. 120, Issue 11
Oscillator strengths (10-70 eV) for absorption, ionization and dissociation in H 2 , HD and D 2 , obtained by an electron-ion coincidence method
journal, February 1976
- Backx, C.; Wight, G. R.; Wiel, M. J. Van der
- Journal of Physics B: Atomic and Molecular Physics, Vol. 9, Issue 2
Absolute photoionization cross-section of the propargyl radical
journal, April 2012
- Savee, John D.; Soorkia, Satchin; Welz, Oliver
- The Journal of Chemical Physics, Vol. 136, Issue 13
Ionization yields, total absorption, and dissociative photoionization cross sections of CH 4 from 110 to 950 Å
journal, June 1989
- Samson, James A. R.; Haddad, G. N.; Masuoka, T.
- The Journal of Chemical Physics, Vol. 90, Issue 12
Absolute Photoionization Cross Section of the Ethyl Radical in the Range 8–11.5 eV: Synchrotron and Vacuum Ultraviolet Laser Measurements
journal, June 2011
- Gans, Bérenger; Garcia, Gustavo A.; Boyé-Péronne, Séverine
- The Journal of Physical Chemistry A, Vol. 115, Issue 21
Absolute photoionization cross-sections of some combustion intermediates
journal, January 2012
- Yang, Bin; Wang, Juan; Cool, Terrill A.
- International Journal of Mass Spectrometry, Vol. 309
Determination of absolute photoionization cross sections for isomers of C3H5: allyl and 2-propenyl radicals
journal, January 2004
- Robinson, Jason C.; Sveum, Niels E.; Neumark, Daniel M.
- Chemical Physics Letters, Vol. 383, Issue 5-6
Predominant decay channel for superexcited organic molecules
journal, October 1991
- Koizumi, Hitoshi
- The Journal of Chemical Physics, Vol. 95, Issue 8
Near-threshold absolute photoionization cross-sections of some reaction intermediates in combustion
journal, February 2008
- Wang, Juan; Yang, Bin; Cool, Terrill A.
- International Journal of Mass Spectrometry, Vol. 269, Issue 3
Determination of absolute photoionization cross-sections of alkanes and cyclo -alkanes
journal, May 2010
- Zhou, Zhongyue; Zhang, Lidong; Xie, Mingfeng
- Rapid Communications in Mass Spectrometry, Vol. 24, Issue 9
Works referencing / citing this record:
Enthalpy of Combustion on n -Alkanes. Quantum Chemical Calculations up to n -C 60 H 122 and Power Law Distributions
journal, August 2018
- Audran, Gérard; Marque, Sylvain R. A.; Siri, Didier
- ChemistrySelect, Vol. 3, Issue 31
Reactivity of the Indenyl Radical (C 9 H 7 ) with Acetylene (C 2 H 2 ) and Vinylacetylene (C 4 H 4 )
journal, April 2019
- Zhao, Long; Prendergast, Matthew B.; Kaiser, Ralf. I.
- ChemPhysChem