90
Views
18
CrossRef citations to date
0
Altmetric
Original Articles

Detailed Reaction Mechanisms for Low Pressure Premixed n-Heptane Flames

, &
Pages 61-109 | Received 04 Feb 1998, Published online: 05 Apr 2007

REFERENCES

  • Allara , D. L. and Shaw , R. ( 1980 ). A Compilation of Kinetic Parameters for the Thermal Degradation of n-Alkane Molecules , J. Phys. Chem. Ref. Data , 9 , p. 523 .
  • Axelsson , E. I. , Brezinsky , K. , Dryer , F. L. , Pilz , W. J. and Westbrook , C. K. ( 1986 ). A Detailed Chemical Kinetic Reaction Mechanism for Oxidation of n-Octane and iso-Octane , Lawrence Livermore National Laboratory. , p:Report UCRL-94449.
  • Baggott , J. E. , Frey , H. M. , Lightfool , P. D. and Walsh . R. ( 1987 ). Reactions of the Formyl Radical with Alkyl radicals , J. Phys. Chem. , 91 , p. 3386 .
  • Baulch , D.L. , Cobos , C.J. , Cox , R.A. , Esser , C. , Frank , P. , Just , Th. , Kerr , J.A. , Pilling , M J. , Troe , J. , Walker , R.W. and Wamatz. J. ( 1992 ). Evaluated Kinetic Data for Combustion Modeling , J. Phys. Chem. Ref. Data. , 21 , p. 411 .
  • Bastin . E. , Delfau , J.L. , Reuillon , M. and Vovelle C. ( 1988 ). Experimental and Computational Investigation of the Structure of a Sooting C2H2-O2-Ar Flame, Twenty-Second Symposium (International) on Combustion. , The Combustion Institute, Pittsburgh , p. 313 .
  • Bellimam , M. A ( 1992 ) Elude Experimental et Modelisation de I'Oxydation des Hydrocarbures Supdrieurs: le n-Pentane, le n-Heptane, le Neopentane et I'lsooctane , These de Doctoral, Uni-versite d'Orleans. ,
  • Benesura , A. , Knyazev , v. , Xing , S. B. , Slagle , I. and Gutman , D. ( 1992 ). Kinetics of the Thermal Decomposition of the n-Propyl Radical, Twenty-Fourth Symposium (International) on Combustion , The Combustion Institute, Pittsburgh , p. 629 .
  • Benson , S. W. ( 1968 ). Thermochemical Kinetic , John Wiley and Sons, New York , pp. 164–169.
  • Bui-Pham , M. and Seshadri , K. ( 1991 ). Comparison between Experimental Measurements and Numerical Calculations of the Structure of Heptane-Air Diffusion Flames , Combust. Sci. and Tech. , 79 , p. 293 .
  • Burcat , A. ( 1984 ). Table of Coefficients Sets for NASA Polynomials, Appendix C in Combustion Chemistry . ( Gardiner . W. C. Jr Ed.), Springier-Verlag , New York.
  • Burcat , A , Pitz , W.J. and Westbrook. C.K. ( 1989 ) Shock-Tube Ignition of Octanes. Lawrence Liver-more National Laboratory. , Report UCRL-102001.
  • Burcat , A. and McBride , B. ( 1993 ). Ideal Gas Thermodynamic Data for Compounds Used in Combustion and Air-Pollution, TAE675, Technion-lsrael Institute of Technology.
  • Chakir , A. ( 1988 ). Etude Cinetique et Modelisation du Mecanisme d'Oxydation a Haute Temperature du n-Butane et du I-Butene. These de Doctoral del'Universite Pierre et Marie Curie. ,
  • Chakir , A. , Bellimam , M. , Boettner , J. C. and Cathonnet , M. ( 1992 ). Kinetic Study of n-Heptane Oxidation. Int. J. Chem. Kind. , 24 , p. 385 .
  • Chevalier , C. , Pitz , W, J. , Warnatz . J. , Westbrook , C. K. and Melenk , H. ( 1992 ). Hydrocarbon Ignition: Automatic Generation of Reaction Mechanisms and Applications to Modeling of Engine Knock, Twenty-Fourth Symposium (International) on Combustion , The Combustion Institute, Pittsburgh , p. 93
  • Coats , C. M. and Williams A. ( 1979 ). Investigation of the Ignition and Combustion of n-Hep-taue-Oxygen Mixtures, Seventeenth Symposium (International) on Combustion , The Combustion Institute, Pittsburgh , p, 611.
  • Cohen , N. and Westberg , K.R. ( 1983 ). Chemical Kinetic data Sheets for High Temperature Chemical Reactions. J. Phys. Chein. Ref. Data , 12 , p. 531 .
  • Cowart , J.S. , Keck , J.C. , Heywood , J.B. Westbrook , C.K. and Pitz , WJ. ( 1989 ) Lawrence Uvermore National Laboratory , UCRL-I02I47.
  • Cvetanovic , RJ. ( 1987 ). Evaluated Chemical Kinetic Data for the Reactions of Atomic Oxygen 0 (3P) with Unsaturated Hydrocarbons. J. Phys, Cliem, Ref. Data , 16 , 261 .
  • Dagaut , P. , Cathonnet , M. and Boettner , J.C. ( 1988 ). Experimental Study and Kinetic Modeling of Propene Oxidation in a Jet Stirred Flow Reactor , J, Phys, Chem. , 92 , p. 661 .
  • Darabiha , N. , Lacas , F. , Rolon , J. C. and Candel , S. ( 1993 ). Laminar Counterflow Spray Diffusion Flames: A Comparison Between Experimental Results and Complex Chemistry Calculations , Comb, and Flame , 95 , p. 261 .
  • Dean , A.M. and Westmoreland , P. R. ( 1987 ). Bimolecular QRRK Analysis of Methyl Radical Reactions , Int. J. Chem. Kind. , 19 , p. 207 .
  • Doute . C. , Delfau , J.L. and Vovelle C. ( 1994 ). Reaction Mechanism for Aromatics Formation in a Low Pressure, Premixed Acetylene-Oxygen/Argon Flame , Combust. Sci. and Tech. , 103 , p. 153 .
  • Doute . C. ( 1995 ). Cinetique de Combustion d'hydrocarbures lourds. Etude experimentale et modeli- sation de la structure de flammes de n-heptane et d'iso-octane., These de Doctorat de I'Univer-site d'Orleans.
  • Doute , C , Delfau , J.L. and Vovelle C. ( 1997 a). Experimental Study of the Chemical Structure of Low Pressure Premixed n-Heptane-02-Ar and iso-Octane-02-Ar Flames. To be published in Combust. Sci. and Tech. , 124 , 1 – 6 , p. 219 .
  • Doute , C , Delfau , J.L. and Vovelle C. ( 1997 b). Modeling of the Structure of a Premixed n-Decane Flame. To be published in Combust. Sci. and Tech.
  • Falconer , W.E. and Sunder W.A. ( 1971 ). Orientation of Addition of Hydrogen Atoms to Propylene, Butene-I. and Isobutene. Int. J, Chem. Kinet. , 3 , p. 395 .
  • Felder . W. and Madronich , S. ( 1986 ). High Temperature Photochemistry (HTP): Kinetics and Mechanism Studies of Elementary Combustion Reactions over 300–1700 K. Combust, Sci, And Tech-nol. , 50 , p. 135 .
  • Frenklach , M. and Warnatz . J. ( 1987 ). Detailed Modeling of PAH Profiles in a Sooting Low-Prcssure Acetylene Flame , Combust. Sci. And Technol. , 51 . p. 265 .
  • Gierczak . T. , Gawlowski , J. and Niedzielski , J. ( 1986 ). Mutual Isomerization of Cyclopentyl and l-Penten-5-yl Radicals , Int. J. Chem. Kinet. , 18 ,p. 623.
  • Harris , G.W. and Pitts , J.N. ( 1982 ). Absolute Rate Constants and Temperature Dependences for the Gas Phase Reactions of H atoms with Propene and the Butenes in the Temperature Range 298 to 445 K. J. Chem. Phys. , 77 , p. 3994 .
  • Hidaka , Y. , Nakamura , T. , Miyauchi . A. Shiraishi , T. and Kawano , H. ( 1989 ). Thermal Decomposition of Propyne and Allene in Shock Waves. Int. J. Chem. Kinet. , 21 . p. 643 .
  • Hidaka , Y. , Higashihara , T. , Oki . T. and Kawano . H. ( 1995 "). Thermal Decomposition of I-Butyne in Shock Waves , Int. J. Chem. Kinet. , 27 , p. 321 .
  • Hidaka , Y. , Higashihara , T. , Ninomiya , N. , Oki , T. and Kawano , H. ( 1995 b). Thermal Isomerization and Decomposition of 1,2-Butadiene in Shock Waves , Int. J. Chem. Kinet. , 27 , p. 331 .
  • Homann , K.H. and Wellmann . C. ( 1983 ). Kinetics and Mechanism of Hydrocarbon Formation in the System C2H2/0/H at Temperatures up to 1300K , Her Bunsenges. Phys. Chem. , 87 , p, 609.
  • Kakumoto , T. , Ushirogouchi , T. , Saito . Ko and Imamura , A. ( 1987 ). Isomerization of Allene = Propyne in Shock Waves and ab initio Calculations, J. Phys. Chem. , 91 ,p. 183.
  • Kee , R. J. , Rupley , F. M. and Miller , J. A. ( 1987 ). The Chemkin Thermodynamic Data Base, SANDIA Report, SAND87–8215. UC-4.
  • Kern , R.D. , Wu , C.H. , Skinner , G.B. , Rao , V.S. , Kiefer , J.H. , Towers , J.A. and Mizerka , LJ. ( 1984 ). Collaborative Shock Tube of Benzene Pyrolysis. Twentieth Symposium (International) on Combustion , The Combustion Institute, Pittsburgh , p. 789 .
  • Kern , R. D. , Singh , H. J. and Wu , C. H. ( 1988 ). Thermal decomposition of 1,2-Butadiene , Int. J. Chem. Kinet. , 20 , p. 731 .
  • Kiefer . J. H. , Mizerka , L. J. , Patel , M. R. and Wei . H. C. ( 1985 ). A Shock Tube Investigation of Major Pathways in the High-Temperature Pyrolysis of Benzene , J. Phys. Chem. , 89 , p. 2013 .
  • Lindstedt , R. P. and Maurice , L. Q. ( 1995 ). Detailed Kinetic Modeling of n-Heptane Combustion , Combust. Sci. and Tech. , 107 , p. 317 .
  • Lodhi . Z.H. and Walker , R.W , ( 1991 ). Oxidation of Allyl Radicals: Kinetic Parameters for the Reactions of Allyl Radicals with HO2 and O2 between 400 and 480°C. J. Chan. Soc. Faraday Trans. , 87 . p. 2361 .
  • Miller , J. A. and Melius , C. F. ( 1992 ). Kinetic and Thermodynamic Issues in the Formation of Aromatic Compounds in Flames of Aliphatic Fuels , Comb, and Flame , 91 , p. 21 .
  • Mulenko . S. A. ( 1987 ). The Application of an Intracavity Laser Spectroscopy Method for Elementary Processes Study in Gas-Phase Reactions. Rev. Roum. Phys. , 32 , p. 173 .
  • Olzmann , M. and Scherzer , K. ( 1988 ). Zur Unimolekularcn β-Spaltung Groβer n-Alkylradikale, Ber. Bunsenges. Phys. Chem. , 92 , p. 908 .
  • Pedersen , J.O.P. , Opansky . B.J. and Leone , S.R. , ( 1993 ). Laboratory Studies of Low-Temperature Reactions of C2H with C2H2 and Implications for Atmospheric Models of Titan. J. Phys. Chem. , 97 , p. 6822 .
  • Perrin . D. , Richard . C. and Martin , R. ( 1988 ). H2S-Promoted Thermal Isomerization of cis-2-Pentene to I-Pentene and trans-2-pentene around 800 K. Int. J. Chem. Kinet. , 20 , p. 621 .
  • Rao . V.S. and Skinner , G.B. ( 1988 ). Reactions of Vinyl Radicals at High Temperatures: Pyrolysis of Vinyl Bromide and Vinyl Iodide and the Reaction H + C2H2, → D + C2HD. J. Phys. Chem. , 92 , p. 6313 .
  • Ritter , E. R. and Bozzelli . J, W. ( 1991 ). THERM: Thermodynamic Property Estimation for Gas Phase Radicals and Molecules. Int. J. Chem. Kinet. , 23 , p. 767 .
  • Slagle , I.R. and Gutman , D. ( 1986 ) Kinetics of the Reaction of C3H3 with Molecular Oxygen from 293–9O0K. Twenty-First Symposium {International} on Combustion. , The Combustion Institute, Pittsburgh , p. 875 .
  • Slagle , I.R. , Bernhardt . J.R. , and Gutman . D. ( 1988 ). Kinetics of the Reactions of Unsaturated Free Radicals (methylvinyl and i-C4H3) with Molecular Oxygen. Twenty-Second Symposium (International) on Combustion , The Combustion Institute, Pittsburgh , p. 953 .
  • Single . I.R. , Bernhardt . J.R. , Gutman , D. , Hanning-Lee , M.A. and Pilling . M.J. ( 1990 ). Kinetics of the Reaction between Oxygen Atoms and Allyl Radicals. J. Phys. Chem. , 94 , p. 3652 .
  • Tamura . T. M. ( 1987 ). High-temperature Reaction Rates for Five-and Six-Carbon Saturated Alkanes , Lawrence Livermore National Laboratory, Report UCID-21239.
  • Timonen , R. S. , Ratajczak . E. , Gutman . D. and Wagner . A. F. ( 1987 ). The Addition and Dissociation Reaction H + CO = HCO. 2. Experimental Studies and Comparison with Theory, J. Phys. Chem. , 9 l,p.5325.
  • Tsang , W. and Hampson . R. F. ( 1986 ). Chemical Kinelic Data Base for Combustion Chemistry. Part I. Methane and Related Compounds , J. Phys. Chem. Ref. Data , 15 , p. 1087 .
  • Tsang . W. ( 1988 ). Chemical Kinetic Data Base for Combustion Chemistry. Part III. Propane. J. Phys. Chem. Ref, Data. , 17 , p. 887 .
  • Tsang , W. ( 1989 ). Rate Constants for the Decomposition and Formation of Simple Alkanes Over Extended Temperature and Pressure Ranges , Comb, and Flame , 78 , p. 71
  • Tsung , W. ( 1991 ). Chemical Kinetic Data Base for Combustion Chemistry. Part V. Propene , J. Phys. Chem. Ref. Data , 20 , p. 221 .
  • Vinckier . C. , Schaekers , M. and Peeters . J. ( 1985 ). The Ketyl radical in the Oxidation of Elhyne by Atomic Oxygen at 300–600K. J. Phys. Chem. , 89 . p, 508,
  • Wagner , H. Gg. and Zellner . R. ( 1972 a). Reaktionen von Wasserstoffatomen mit Ungesaettigten C3-Kohlenwasserstoffen. II. Die Rcaktion von H-Atomeu mit Methylacetylen. Ber. Bunsenges. phys. Chem. , 76 ,p. 518.
  • Wagner , H. Gg. and Zellner , R. (yI972b). Reaktionen von Wasserstoffatomen mit Ungesaettigten C3-Kohlcnwasscrsloffcn. III. Die Reaktion von H-Atomen mit Allen. Ber. Bunsenges. Phys. Chem. , 76 , p. 667 .
  • Warnatz . J. ( 1981 ), The Structure of Laminar Alkane, Alkene and Acetylene Flames. Eighteenth Symposium (International) on Combustion. , The Combustion Institute, Pittsburgh , p. 369 .
  • Warnatz , J. , Bockhorn , H. , Moser , A. and Wenz , H.W. ( 1982 ). Experimental Investigation and Computational Simulation of Acetylene-Oxygen Flames from Near Stoechiometric to Sooting Conditions. Nineteenth Symposium (International) on Combustion , The Combustion Institute, Pittsburgh , p. 197 .
  • Warnatz . J. ( 1984 a). Rate Coefficients in the C/H/O System. Chapter 5 in Combustion Chemistry , (Gardiner, W.C. Jr Ed.), Springier-Verlag, New York .
  • Warnatz , J. ( 1984 b). Chemistry of High Temperature Combustion of Alkanes up to Octane, Twentieth Symposium (International) on Combustion , The Combustion Institute. Pittsburgh , p. 845 .
  • Warnatz . J. ( 1988 ). Personal communication. ,
  • Weissman , M.A. and Benson . S.W. ( 1984 ). Pyrolysis of Methyl Chloride, a Pathway in the Chlorine-Catalyzed Polymerization of Methane. Int. J. Chem. Kinet. , 16 , p. 307 .
  • Weissman . M. and Benson , S.W. ( 1988 ). Rate Parameters for the Reactions of C2H3 and C2H5 with H2 and C2H2. J. Phys. Chem. , 92 . p. 4080 .
  • Westbrook . C. K. , Warnatz . J. and Pitz . W. J. ( 1988 2). A detailed Chemical Kinetic Reaction Mechanism for the Oxidation of iso-Octane and n-Heptane over an Extended Temperature range and its Application to Analysis of Engine Knock. Twenty-Second Symposium (International) on Combustion , The Combustion Institute, Pittsburgh , p. 893 .
  • Westbrook . C. K. , Pitz , W. J. , Thornton . M. M. and Malte . P. C. ( 1988 b). A Kinetic Modeling Study of n-Pentane Oxidation in a Well-Stirred Reactor. Comb, and Flame , 72 , p. 45 .
  • Westmoreland , P. R. , Dean , A. M. , Howard , J. B. and Longwell , J. P. ( 1989 ). Forming Benzene in Flames by Chemically Activated Isotnerization. J. Phys. Chem. , 93 , p. 8171 .
  • Wu , C. H. and Kern , R. D. ( 1987 ). Shock-Tube Study of Allene Pyrolysis. J. Phys. Chem. , 91 , p. 6291 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.