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Combustion Science and Technology Volume 82, 1992 - Issue 1-6
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Original Articles

Thermochemistry and Kinetics of C2H3+ 02 Reactions

PHILLIP R. WESTMORELAND Department of Chemical Engineering, University of Massachusetts, Amherst, MA, 01003, U.S.A
Pages 151-168 | Published online: 03 May 2007

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Nadia Sebbar, Joerg Appel & Henning Bockhorn. (2016) Ketene Formation Through Interaction Reactions During P2O3/P2O5/CH3C(=O)OH Pyrolysis. Combustion Science and Technology 188:4-5, pages 745-758.
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L. PRADA & J. A. MILLER. (1998) Reburning using Several Hydrocarbon Fuels: A Kinetic Modeling Study. Combustion Science and Technology 132:1-6, pages 225-250.
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T. J. Held, A. J. Marchese & F. L. Dryer. (1997) A Semi-Empirical Reaction Mechanism for n-Heptane Oxidation and Pyrolysis. Combustion Science and Technology 123:1-6, pages 107-146.
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Satya P. Joshi, Timo T. Pekkanen, Raimo S. Timonen & Arkke J. Eskola. (2019) Effect of Methyl Group Substitution on the Kinetics of Vinyl Radical + O 2 Reaction . The Journal of Physical Chemistry A 123:49, pages 10514-10519.
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Satya P. Joshi, Timo T. Pekkanen, Raimo S. Timonen, György Lendvay & Arkke J. Eskola. (2019) Kinetics of the Methyl–Vinyl Radical + O 2 Reactions Associated with Propene Oxidation . The Journal of Physical Chemistry A 123:5, pages 999-1006.
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Henry J. Curran. (2019) Developing detailed chemical kinetic mechanisms for fuel combustion. Proceedings of the Combustion Institute 37:1, pages 57-81.
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C. Franklin Goldsmith, Lawrence B. Harding, Yuri Georgievskii, James A. Miller & Stephen J. Klippenstein. (2015) Temperature and Pressure-Dependent Rate Coefficients for the Reaction of Vinyl Radical with Molecular Oxygen. The Journal of Physical Chemistry A 119:28, pages 7766-7779.
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Suarwee Snitsiriwat & Joseph W. Bozzelli. (2014) Thermochemistry, Reaction Paths, and Kinetics on the tert -Isooctane Radical Reaction with O 2 . The Journal of Physical Chemistry A 118:26, pages 4631-4646.
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Akira Matsugi & Akira Miyoshi. (2014) Yield of Formyl Radical from the Vinyl + O 2 Reaction . International Journal of Chemical Kinetics 46:5, pages 260-274.
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Wayne K. Metcalfe, Sinéad M. Burke, Syed S. Ahmed & Henry J. Curran. (2013) A Hierarchical and Comparative Kinetic Modeling Study of C 1 − C 2 Hydrocarbon and Oxygenated Fuels . International Journal of Chemical Kinetics 45:10, pages 638-675.
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Chiung-Chu Chen & Michael. J. McQuaid. (2012) Mechanisms and Kinetics for the Thermal Decomposition of 2-Azido- N , N -Dimethylethanamine (DMAZ) . The Journal of Physical Chemistry A 116:14, pages 3561-3576.
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David A. Sheen & Hai Wang. (2011) The method of uncertainty quantification and minimization using polynomial chaos expansions. Combustion and Flame 158:12, pages 2358-2374.
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Judit Zádor, Craig A. Taatjes & Ravi X. Fernandes. (2011) Kinetics of elementary reactions in low-temperature autoignition chemistry. Progress in Energy and Combustion Science 37:4, pages 371-421.
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Michael J. Nusca, Chiung-Chu Chen & Michael J. McQuaid. (2008) Combustion Chamber Fluid Dynamics and Hypergolic Gel Propellant Chemistry Simulations for Selectable Thrust Rocket Engines. Combustion Chamber Fluid Dynamics and Hypergolic Gel Propellant Chemistry Simulations for Selectable Thrust Rocket Engines.
Gabriel da Silva & Joseph W. Bozzelli. (2008) Variational Analysis of the Phenyl + O 2 and Phenoxy + O Reactions . The Journal of Physical Chemistry A 112:16, pages 3566-3575.
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A. Dollet & S. de Persis. (2007) Pressure-dependent rate coefficients of chemical reactions involving Si2H4 isomerization from QRRK calculations. Journal of Analytical and Applied Pyrolysis 80:2, pages 460-470.
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M. Nusca, C.-C. Chen & M. McQuaid. (2007) Combustion Chamber Fluid Dynamics and Hypergolic Gel Propellant Chemistry Simulations for Selectable Thrust Rocket Engines. Combustion Chamber Fluid Dynamics and Hypergolic Gel Propellant Chemistry Simulations for Selectable Thrust Rocket Engines.
Jean-Louis Delfau, Joffrey Biet, Mahmoud Idir, Laure Pillier & Christian Vovelle. (2007) Experimental and numerical study of premixed, lean ethylene flames. Proceedings of the Combustion Institute 31:1, pages 357-365.
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Alexander M. Mebel & Vadim V. Kislov. (2005) The C 2 H 3 + O 2 Reaction Revisited:  Is Multireference Treatment of the Wave Function Really Critical? . The Journal of Physical Chemistry A 109:32, pages 6993-6997.
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Rongjing Yang, Liang Yu, Xi Jin, Mingfei Zhou & Barry K. Carpenter. (2005) Reaction of vinyl radical with oxygen: A matrix isolation infrared spectroscopic and theoretical study. The Journal of Chemical Physics 122:1.
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Yang Sun, Qi-yuan Zhang, Xi-cheng Ai, Jian-ping Zhang & Chia-chung Sun. (2004) Theoretical study on reaction mechanism of the vinyl radical with nitrogen atom. Journal of Molecular Structure: THEOCHEM 686:1-3, pages 123-130.
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Allan H. Laufer & Askar Fahr. (2004) Reactions and Kinetics of Unsaturated C 2 Hydrocarbon Radicals . Chemical Reviews 104:6, pages 2813-2832.
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Hongyan Sun & Joseph W. Bozzelli. (2004) Thermochemical and Kinetic Analysis on the Reactions of Neopentyl and Hydroperoxy-Neopentyl Radicals with Oxygen:  Part I. OH and Initial Stable HC Product Formation. The Journal of Physical Chemistry A 108:10, pages 1694-1711.
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A. Dollet, S. de Persis & F. Teyssandier. (2004) Rate constants of reactions involving SiH 4 as an association product from quantum Rice–Ramsperger–Kassel calculations . Phys. Chem. Chem. Phys. 6:6, pages 1203-1212.
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David M. Matheu, Anthony M. Dean, Jeffrey M. Grenda & William H. Green. (2003) Mechanism Generation with Integrated Pressure Dependence:  A New Model for Methane Pyrolysis. The Journal of Physical Chemistry A 107:41, pages 8552-8565.
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M. de Joannon, A. Ciajolo, R. Ragucci, A. Tregrossi & A. Cavaliere. (2003) Spectroscopic behavior of oxygenated combustion by-products. Chemosphere 51:10, pages 1071-1077.
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A. J. Eskola & R. S. Timonen. (2003) Kinetics of the reactions of vinyl radicals with molecular oxygen and chlorine at temperatures 200–362 K. Phys. Chem. Chem. Phys. 5:12, pages 2557-2561.
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Gui-xia Liu, Ze-sheng Li, Jing-fa Xiao, Jing-yao Liu, Qiang Fu, Xu-ri Huang, Chia-chung Sun & Au-chin Tang. (2002) Calculations of the Rate Constants for the Hydrogen Abstraction Reactions C2H3+CH4→C2H4+CH3 and C2H3+C2H6→C2H4+C2H5. ChemPhysChem 3:7, pages 625-629.
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Yoshiaki Hidaka, Yusuke Henmi, Takaaki Ohonishi, Tatsuya Okuno & Tohru Koike. (2002) Shock-tube and modeling study of diacetylene pyrolysis and oxidation. Combustion and Flame 130:1-2, pages 62-82.
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Wenhui Feng & Baoshan Wang. (2002) Reaction of vinyl radical with O 2 studied by time-resolved infrared emission spectroscopy. Chemical Physics Letters 356:5-6, pages 505-510.
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Joseph W. Bozzelli & Chad Sheng. (2002) Thermochemistry, Reaction Paths, and Kinetics on the Hydroperoxy-Ethyl Radical Reaction with O 2 :  New Chain Branching Reactions in Hydrocarbon Oxidation . The Journal of Physical Chemistry A 106:7, pages 1113-1121.
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T. Carriere, P.R. Westmoreland, A. Kazakov, Y.S. Stein & F.L. Dryer. (2002) Modeling ethylene combustion from low to high pressure. Proceedings of the Combustion Institute 29:1, pages 1257-1266.
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Takahiro Yamada, Masud Siraj, Philip H. Taylor, Jingping Peng, Xiaohua Hu & Paul Marshall. (2001) Rate Coefficients and Mechanistic Analysis for Reaction of OH with Vinyl Chloride between 293 and 730 K. The Journal of Physical Chemistry A 105:41, pages 9436-9444.
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Takahiro Yamada, Abdulaziz El-Sinawi, Masud Siraj, Philip H. Taylor, Jingping Peng, Xiaohua Hu & Paul Marshall. (2001) Rate Coefficients and Mechanistic Analysis for the Reaction of Hydroxyl Radicals with 1,1-Dichloroethylene and trans -1,2-Dichloroethylene over an Extended Temperature Range . The Journal of Physical Chemistry A 105:32, pages 7588-7597.
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Hui Wang, Baoshan Wang, Yong He & Fanao Kong. (2001) The gaseous reaction of vinyl radical with oxygen. The Journal of Chemical Physics 115:4, pages 1742-1746.
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S.-M. Suh, M. R. Zachariah & S. L. Girshick. (2001) Modeling particle formation during low-pressure silane oxidation: Detailed chemical kinetics and aerosol dynamics. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 19:3, pages 940-951.
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J.J. Scire, St. D. Klotz & F.L. Dryer. (2001) Initial Observations of Ketene in Flow Reactor Kinetic Studies. Zeitschrift für Physikalische Chemie 215:8.
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Chiung-Ju Chen & Joseph W. Bozzelli. (2000) Thermochemical Property, Pathway and Kinetic Analysis on the Reactions of Allylic Isobutenyl Radical with O 2 :  an Elementary Reaction Mechanism for Isobutene Oxidation . The Journal of Physical Chemistry A 104:43, pages 9715-9732.
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A.Y. Chang, J.W. Bozzelli & A.M. Dean. (2000) Kinetic Analysis of Complex Chemical Activation and Unimolecular Dissociation Reactions using QRRK Theory and the Modified Strong Collision Approximation. Zeitschrift für Physikalische Chemie 214:11.
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R.P. Lindstedt & G. Skevis. (2000) Molecular growth and oxygenated species formation in laminar ethylene flames. Proceedings of the Combustion Institute 28:2, pages 1801-1807.
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Le Ann B. Tichenor, Alexei J. Lozada-Ruiz, Takahim Yamada, Abdulazizel-Sinawi, Philip H. Taylor, Jingping Peng, Xiaohua Hu & Paul Marshill. (2000) Reaction of hydroxyl radicals with trichloroethylene: Evidence for chlorine elimination channels at elevated temperatures. Proceedings of the Combustion Institute 28:2, pages 1495-1502.
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Vitali V. Lissianski, Vladimir M. Zamansky & William C. Gardiner. 2000. Gas-Phase Combustion Chemistry. Gas-Phase Combustion Chemistry 1 123 .
Alexander Laskin, Hai Wang & Chung K. Law. (2000) Detailed kinetic modeling of 1,3-butadiene oxidation at high temperatures. International Journal of Chemical Kinetics 32:10, pages 589-614.
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Chiung-Ju Chen & Joseph W. Bozzelli. (1999) Analysis of Tertiary Butyl Radical + O 2 , Isobutene + HO 2 , Isobutene + OH, and Isobutene−OH Adducts + O 2 :  A Detailed Tertiary Butyl Oxidation Mechanism . The Journal of Physical Chemistry A 103:48, pages 9731-9769.
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Cynthia Barckholtz, Michael J. Fadden & Christopher M. Hadad. (1999) Computational Study of the Mechanisms for the Reaction of O 2 ( 3 Σ g ) with Aromatic Radicals . The Journal of Physical Chemistry A 103:40, pages 8108-8117.
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Takahiro Yamada, Joseph W. Bozzelli & Tsan Lay. (1999) Kinetic and Thermodynamic Analysis on OH Addition to Ethylene:  Adduct Formation, Isomerization, and Isomer Dissociations. The Journal of Physical Chemistry A 103:38, pages 7646-7655.
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Yoshiaki Hidaka, Toshihide Nishimori, Kazutaka Sato, Yusuke Henmi, Rieko Okuda, Koji Inami & Tetsuo Higashihara. (1999) Shock-tube and modeling study of ethylene pyrolysis and oxidation. Combustion and Flame 117:4, pages 755-776.
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Xian Zhong & Joseph W. Bozzelli. (1998) Thermochemical and Kinetic Analysis of the H, OH, HO 2 , O, and O 2 Association Reactions with Cyclopentadienyl Radical . The Journal of Physical Chemistry A 102:20, pages 3537-3555.
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A. M. Mebel, E. W. G. Diau, M. C. Lin & K. Morokuma. (1996) Ab Initio and RRKM Calculations for Multichannel Rate Constants of the C 2 H 3 + O 2 Reaction . Journal of the American Chemical Society 118:40, pages 9759-9771.
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