Detailed chemical kinetic models for the combustion of hydrocarbon fuels

Progress in Energy and Combustion Science

Volumn 29, Issue 6, 2003, Pages 599-634

  Simmie, John M ^a  

^a NATIONAL UNIVERSITY OF IRELAND   (Ireland)

Author keywords

Combustion; Hydrocarbons; Ignition; Kinetic modeling; Kinetic modelling; Oxidation

Indexed keywords

CHEMICAL VAPOR DEPOSITION; HIGH TEMPERATURE OPERATIONS; IGNITION; OXIDATION; REACTION KINETICS;

KINETIC MODELS;

HYDROCARBONS;

EID: 0242274302     PISSN: 03601285     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0360-1285(03)00060-1     Document Type: Review

References (328)

1. Borman S. Kinetics plays growing role in modeling chemical systems. Chem Engng News. 6:(Nov):1989;25-31.
2. Le Teuff Y.H., Millar T.J., Markwick A.J. The UMIST database for astrochemistry 1999. Astron Astrophys Suppl Ser. 146:2000;157-168.
3. Domine F., Bounaceur R., Scacchi G., Marquaire P.M., Dessort D., Pradier B., et al. Up to what temperature is petroleum stable? New insights from a 5, 200 free radical reactions model. Org Geochem. 33:2002;1487-1499.
4. Westbrook C.K., Dryer F.L. Chemical kinetic modelling of hydrocarbon combustion. Prog Energy Combust Sci. 10:1984;1-57.
5. Miller J.A., Kee R.J. Chemical kinetics and combustion modelling. Annu Rev Phys Chem. 41:1990;345-387.
6. Westbrook C.K., Pitz W.J., Curran H.J., Gaffuri P., Marinov N.M. Chemical kinetic modelling of hydrocarbon ignition. Wolfrum J., Volpp H.R., Rannacher R., Warnatz J. Gas phase chemical reaction systems. Springer Series in Chemical Physics. vol. 61:1996;279-290.
7. Cathonnet M. Chemical kinetic modelling of combustion from 1969 to 2019. Combust Sci Technol. 98:1994;265-279.
8. Comprehensive chemical kinetics. In: Compton RG, Hancock G, editors. Low temperature combustion and autoignition. Pilling MJ, editor, vol. 35. Amsterdam: Elsevier; 1997.
9. Westbrook C.K. Chemical kinetics of hydrocarbon ignition in practical combustion. Proc Combust Inst. 28:2000;1563-1577.
10. Ranzi E., Dente M., Goldaniga A., Bozzano G., Faravelli T. Lumping procedures in detailed chemical kinetic modelling of gasification, pyrolysis, partial oxidation and combustion. Prog Energy Combust Sci. 27:2001;99-139.
11. Lindstedt R.P. Modelling the chemical complexity of flames. Proc Combust Inst. 27:1998;269-285.
12. Richter H., Howard J.B. Formation of polycyclic aromatic hydrocarbons and their growth to soot: a review of chemical kinetic pathways. Prog Energy Combust Sci. 26:2000;565-608.
13. Frenklach M. Reaction mechanism of soot formation in flames. Phys Chem Chem Phys. 4:2002;2028-2037.
14. Williams FA. Detonation chemistry: a review. Am Inst Aeronaut Astronaut 2002-0778.
15. Battin-Leclerc F. Development of kinetic models for the formation and degradation of unsaturated hydrocarbons at high temperature. Phys Chem Chem Phys. 4:2002;2072-2078.
16. Miller J.A. Theory and modeling in combustion chemistry. Proc Combust Inst. 26:1996;461-480.
17. Kiefer J. Some unusual aspects of unimolecular falloff of importance in combustion modelling. Proc Combust Inst. 27:1998;113-124.
18. Gardiner W.C. Gas-phase combustion chemistry. 2000;Springer, New York.
19. Ben-Dor G., Igra O., Elperin T. Handbook of shock waves, vol. 3. Chemical reactions in shock waves and detonations. 2001;Academic Press, New York.
20. Blasenbrey T., Maas U. Intrinsic low-dimensional manifolds of higher heterogeneous and the hierarchy of chemical kinetics. Proc Combust Inst. 28:2000;1623-1630.
21. Sung C.J., Law C.K., Chen J.Y. An augmented reduced mechanism for methane oxidation: comprehensive parametric validation. Proc Combust Inst. 27:2000;295-304.
22. Massis A., Diamantis D., Mastorakos E., Goussis D.A. Global reduced mechanisms for methane and hydrogen combustion with nitric oxide formation constructed with CSP data. Combust Theory Modelling. 3:1999;233-257.
23. Valorani M., Goussis D.A. Explicit time-scale splitting algorithm: auto-ignition of gaseous mixtures behind a steady shock. J Comput Phys. 169:2001;44-79.
24. Taut C., Correa C., Deutschmann O., Warnatz J., Einecke S., Schulz C., et al. Three-dimensional modelling with Monte Carlo-probability density function methods and laser diagnostics of the combustion in a two-stroke engine. Proc Combust Inst. 28:2000;1153-1159.
25. Tomlin AS, Turányi T, Pilling MJ. In: Compton RG, Hancock G, editors. Comprehensive chemical kinetics. Pilling MJ, editor. Low temperature combustion and autoignition, vol. 35. Amsterdam: Elsevier; 1997. p. 293-437.
26. Ranzi E., Faravelli T., Gaffuri P., Sogaro A. Low-temperature combustion: automatic generation of primary oxidation reactions and lumping procedures. Combust Flame. 102:1995;179-192.
27. Côme G.M., Warth V., Glaude P.A., Fournet R., Battin-Leclerc F., Scacchi G. Computer aided design of gas-phase oxidation mechanisms: application to the modelling of normal heptane and iso-octane oxidation. Proc Combust Inst. 26:1996;755-762.
28. Warth V., Battin-Leclerc F., Fournet R., Glaude P.A., Côme G.M., Scacchi G. Computer based generation of reaction mechanisms for gas-phase oxidation. Comput Chem. 24:2000;541-560.
29. Nehse M., Warnatz J., Chevalier C. Kinetic modeling of the oxidation of large aliphatic hydrocarbons. Proc Combust Inst. 26:1996;773-780.
30. Green W.H., Barton P.I., Bhattacharjee B., Matheu D.M., Schwer D.A., Song J., et al. Computer construction of detailed chemical kinetic models for gas-phase reactors. Ind Engng Chem Res. 40:2001;5362-5370.
31. Frenklach M., Wang H., Rabinowitz M. Optimization and analysis of large chemical kinetic mechanisms using the solution mapping method: combustion of methane. Prog Energy Combust Sci. 18:1992;47-73.
32. HCT: Lund, CM, Chase L. Kinetic modelling of the oxidation of large aliphatic hydrocarbons. Lawrence Livermore National Laboratory report UCRL-52504; 1995.
33. Kintecus: is a compiler to model reactions using three input spreadsheet files: for reactions, for species, for simulation parameters, and an optional thermodynamics database can be supplied. Sensitivity analysis, equilibrium modes and perturbation features are available, and, one can fit/optimize almost any numerical value (rate constants, initial concentrations, Troe factors, third body enhancements, energy of activation, starting temperature, etc.) against an experimental dataset. http://www.kintecus.com.
34. Kinfitsim: Svir I.B., Klymenko O.V., Platz M.S. Kinfitsim: a software to fit kinetic data to a user selected mechanism. Comput Chem. 26:2002;379-386.
35. FlameMaster: a C++ computer program designed to compute all sorts of 0D unsteady combustion configurations, and 1D steady and unsteady premixed and diffusion flames. Special emphasis is on pre- and postprocessing, including sensitivity analysis and reaction flux analysis tools. The preprocessor does all kinds of consistency checks and although it uses a different format from Chemkin converters are available. The program also includes environments for using and developing reduced chemical kinetic schemes. http://www.stanford.edu/̃hpitsch/.
36. ReactionLab: Frenklach M, Nokleberg CJ. ReactionLab is an object oriented software package for kinetic modeling using a Matlab environment. http://reactionlab.sf.net/.
37. Kee R.J., Rupley F.M., Miller J.A., Coltrin M.E., Grcar J.F., Meeks E., et al. Chemkin collection, release 3.7. 2000;Reaction Design, San Diego.
38. Kee RJ, Rupley FM, Miller JA. Sandia National Laboratory report SAND89-8009; 1989.
39. Davies A.N. XML in chemistry. Chem Int. 24:(4):2002;a. http://www.iupac.org/publications/ci/2002/2404/XML.html.
40. McKinnon, JT., Private communication. Open Chem Workbench is a computer program designed for chemical engineers and chemists to aid in the use of modern computational techniques for solving problems in chemical processing. The software is intended to allow the user to conveniently interface between existing programs such as Gaussian 98, ChemKin, Equil and Group Additivity programs. http://www.mines.edu/research/ccre.
41. Baulch DL. In: Compton RG, Hancock G, editors. Comprehensive chemical kinetics. Pilling MJ, editor. Low temperature combustion and autoignition, vol. 35. Amsterdam: Elsevier; 1997. p. 235-92.
42. Sumathi R., Green W.H. Jr. A priori rate constants for kinetic modelling. Theor Chem Acc. 108:2002;187-213.
43. Burcat A., Gardiner W.C. Jr. Gardiner W.C. Jr. Gas-phase combustion chemistry. 2000;Springer, New York. p. 489-538 [ http://www.technion.ac.il/̃aer0201].
44. Turányi T., Zalotai L., Dóbé S., Bérces T. Effect of the uncertainty of kinetic and thermodynamic data on methane flame simulation results. Phys Chem Chem Phys. 4:2002;2568-2578.
45. Schwer D.A., Tolsma J.E., Green W.H. Jr, Barton P.I. On upgrading the numerics in combustion chemistry codes. Combust Flame. 128:2002;270-291.
46. Manca D., Buzzi-Ferraris G., Faravelli T., Ranzi E. Numerical problems in the solution of oxidation and combustion models. Combust Theory Modelling. 5:2001;185-199.
47. Song J., Stephanopoulos G., Green W.H. Jr. Valid parameter range analysis for chemical reaction kinetic models. Chem Engng Sci. 57:2002;4475-4491.
48. 4. J Chim Phys Physico-Chim Biol. 92:1995;1124-1141.
49. Savage P.E., Yu J.L., Stylski N., Brock E.E. Kinetics and mechanisms of methane oxidation in supercritical water. J Supercrit Fluids. 12:1998;141-153.
50. DiNaro J.L., Howard J.B., Green W.H. Jr, Tester J.W., Bozzelli J.W. Elementary reaction mechanism for benzene oxidation in supercritical water. J Phys Chem A. 104:2000;10576-10586.
51. Hauthal W.H. Advances with supercritical fluids. Chemosphere. 43:2001;123-135.
52. Griffiths JF, Mohamed C. In: Compton RG, Hancock G, editors. Comprehensive chemical kinetics. Pilling MJ, editor. Low temperature combustion and autoignition, vol. 35. Amsterdam: Elsevier; 1997. p. 545-660.
53. Roesler J.F. An experimental and two-dimensional modelling investigation of combustion chemistry in a laminar non-plug-flow reactor. Proc Combust Inst. 27:1998;287-293.
54. Gokulakrishnan P., Kazakov A., Dryer F.L. Comparison of numerical and experimental kinetic data for flow reactor systems; mixing effects. Proceedings of the Third Joint Meeting of US Sections of Combustion Institute, Chicago. 2003;. PK10.
55. Falcitelli M., Pasini S., Rossi N., Tognotti L. CFD plus reactor network analysis: an integrated methodology for the modeling and optimisation of industrial systems for energy saving and pollution reduction. Appl Therm Engng. 22:2002;971-979.
56. Falcitelli M., Tognotti L., Pasini S. An algorithm for extracting chemical reactor network models from cfd simulation of industrial combustion systems. Combust Sci Technol. 174:2002;27-42.
57. Niksa S., Liu G.S. Incorporating detailed reaction mechanisms into simulations of coal-nitrogen conversion in p.f. flames. Fuel. 81:2002;2371-2385.
58. Smith GP, Golden DM, Frenklach M, Moriarty NW, Eiteneer B, Goldenberg M, et al. http://www.me.berkeley.edu/gri_mech/.
59. Versions 1.2 and 2.11 as well as a number of other mechanisms are available from http://web.galcit/caltech.edu/EDL/mechanisms/library.
60. Barbé P., Battin-Leclerc F., Côme G.M. Experimental and modelling study of methane and ethane oxidation between 773 and 1,573 K. J Chim Phys. 92:1995;1666-1692.
61. 2/Ar flames and modeling in fuel-rich conditions. Bull Soc Chim Belg. 105:1996;555-574.
62. Fukutani S., Sakaguchi K., Kunioshi N., Jinno H. Combustion reactions in methane-air premixed flames. Bull Soc Chim Jpn. 64:1991;1623-1631.
63. Hennessy R.J., Robinson C., Smith D.B. A comparative study of methane and ethane flame chemistry by experiment and detailed modelling. Proc Combust Inst. 21:1986;761-772.
64. Miller J.A., Bowman G.T. Mechanism and modeling of nitrogen chemistry in combustion. Prog Energy Combust Sci. 15:1989;287-338.
65. Puri I.K., Seshadri K., Smooke M.D., Keyes D.E. A comparison between numerical calculations and experimental measurements of the structure of a counterflow methane-air diffusion flame. Combust Sci Technol. 56:1987;1-22.
66. Sanogo O. PhD Thesis. University of Orléans; 1993.
67. Karra S.B., Gutman D., Senkan S.M. Chemical kinetic modeling of fuel-rich chloromethane/methane/oxygen/argon flames. Combust Sci Technol. 60:1988;45-62.
68. Warnatz J. The structure of laminar alkane, alkene and acetylene flames. Proc Combust Inst. 18:1981;369-384.
69. Konnov A. Version 0.5; 2000 [ http://homepages.vub.ac.be/̃akonnov].
70. Hidaka Y., Sato K., Henmi Y., Tanaka H., Inami K. Shock-tube and modeling study of methane pyrolysis and oxidation. Combust Flame. 118:1999;340-358.
71. Jee S.B., Kim W.K., Shin K.S. Shock-tube and modeling study of ignition in methane. J Korean Chem Soc. 43:1999;156-160.
72. Crunelle B., Turbiez A., Pauwels J.F. Chemical structure of methane and ethane flames. J Chim Phys. 96:1999;1146-1171.
73. 2/Ar flames. Bull Soc Chim Belg. 105:1996;491-499.
74. Tan Y., Dagaut P., Cathonnet M., Boettner J.C. Oxidation and ignition of methane-propane and methane-ethane-propane mixtures: experiments and modelling. Combust Sci Technol. 103:1994;133-151.
75. 2 mixtures at high pressures and intermediate temperatures. Combust Flame. 117:1999;272-290.
76. 2/diluent mixtures. J Propul Power. 15:1999;82-91.
77. 2 oxidation. 22nd International Symposium on Shock Waves. 1999;. paper 4510.
78. Walsh K.T., Long M.B., Tanoff M.A., Smooke M.D. Experimental and computational study of CH, CH* and OH* in an axisymmetric laminar diffusion flame. Proc Combust Inst. 27:1998;615-623.
79. Smooke M.D., Xu Y., Zurn R.M., Lin P., Frank J.H., Long M.B. Computational and experimental study of OH and CH radicals in axisymmetric laminar diffusion flames. Proc Combust Inst. 24:1992;813-822.
80. http://www.chem.leeds.ac.uk/Combustion/Combustion.html.
81. Hughes K.J., Turányi T., Clague A.R., Pilling M.J. Development and testing of a comprehensive chemical mechanism for the oxidation of methane. Int J Chem Kinet. 33:2001;513-538.
82. Egolfopoulos F.N., Law C.K. Chain mechanisms in the overall reaction orders in laminar flame propagation. Proc Combust Inst. 23:1990;333-340.
83. 6 air mixtures. Proc Combust Inst. 23:1990;325-332.
84. 2 air mixtures. Proc Combust Inst. 23:1990;471-478.
85. Taylor SC. PhD Thesis. University of Leeds; 1991.
86. Vagelopoulos C.M., Egolfopoulos F.N., Law C.K. Further considerations on the determination of laminar flame speeds with the counterflow twin flame technique. Proc Combust Inst. 25:1994;1341-1347.
87. 2. Proc Combust Inst. 25:1994;749-757.
88. Aung K.T., Hassan M.I., Faeth G.M. Flame stretch interactions of laminar premixed hydrogen/air flames at normal temperature and pressure. Combust Flame. 109:1997;1-24.
89. 2/Ar mixtures. Proc Combust Inst. 10:1965;295-302.
90. 2 shock waves. Proc Combust Inst. 15:1974;883-890.
91. Seery D.J., Bowman C.T. Shock-tube ignition delay measurements. Combust Flame. 14:1970;37-47.
92. 2-Ar mixtures. Bull Chem Soc Jpn. 62:1989;2138-2145.
93. Bernstein J.S., Fein A., Choi J.B., Cool T.A., Sausa R.C., Howard S.L., et al. Laser-based flame species profile measurements: a comparison with flame model predictions. Combust Flame. 92:1993;85-105.
94. Morley C. GasEq. http://www.c.morley.ukgateway.net/gseqrite.htm.
95. McEnally C.S., Pfefferle L.D., Schafer A.M., Long M.B., Mohammed R.K., Smooke M.D., et al. Characterization of a coflowing methane/air non-premixed flame with computer modelling, Rayleigh-Raman imaging, and on-line mass spectrometry. Proc Combust Inst. 28:2000;2063-2070.
96. Gurentsov E., Divakov O., Eremin A. Self-ignition of steam reforming of methane products behind shock waves. 23rd International Symposium on Shock Waves. 2001;. paper 1431.
97. Dautov N.G., Starik A.M. Selection of the kinetic scheme of methane-air combustion. Kinet Katal. 38:1997;207-230.
98. Ruscic B., Wagner A.F., Harding L.B., Asher R.L., Feller D., Dixon D.A., et al. On the enthalpy of formation of hydroxyl radical and gas-phase bond dissociation energies of water and hydroxyl. J Phys Chem. 106:2002;2727-2747.
99. Herbon J.T., Hanson R.K., Golden D.M., Bowman C.T. A shock tube study of the enthalpy of formation of OH. Proc Combust Inst. 29:2002;1201-1208.
100. Rozenchan G., Zhu D.L., Law C.K., Tse S.D. Outward propagation, burning velocities, and chemical effects of methane flames up to 60 atmospheres. Proc Combust Inst. 29:2002;1461-1470.
101. Vagelopoulos C.M., Egolfopoulos F.N. Direct experimental determination of laminar flame speeds. Proc Combust Inst. 27:1998;513-519.
102. Hassan M.I., Aung K.T., Faeth G.M. Measured and predicted properties of laminar premixed methane/air flames at various pressures. Combust Flame. 115:1998;539-550.
103. Gu X.J., Haq M.Z., Lawes M., Woolley R. Laminar burning velocity and Markstein lengths of methane-air mixtures. Combust Flame. 121:2000;41-58.
104. Lamoureux N., Paillard C.E., Vaslier V. Low hydrocarbon mixtures ignition delay times investigation behind reflected shocks. Shock Waves. 11:2002;309-322.
105. Frenklach M., Bornside D.E. Shock-initiated ignition in methane-hydrogen mixtures. Combust Flame. 56:1984;1-27.
106. Davidenko D., Gökalp I., Dufour E., Gaffié D. Kinetic mechanism validation and numerical simulation of supersonic combustion of methane-hydrogen fuel. AIAA. 2002-5207.
107. Frenklach M, Wang H, Yu CL, Goldenberg M, Bowman CT, Hanson RK, et al. GRI-Mech version 1.2;1995.
108. Sung C.J., Li B., Law C.K., Wang H. Structure and sooting limits in counterflow methane/air and propane/air diffusionflames from 1 to 5 atmospheres. Proc Combust Inst. 27:1998;1523-1530.
109. Voisin D. Thesé. Université d'Orléans; 1997.
110. Marinov N.M., Pitz W.J., Westbrook C.K., Lutz A.E., Vincitore A.M., Senkan S.M. Chemical kinetic modelling of a methane opposed-flow diffusion flame and comparison to experiments. Proc Combust Inst. 27:1998;605-613.
111. Krishnan K.S., Ravikumar R. Ignition delay of methane in reflected shock waves. Combust Sci Technol. 24:1981;239-245.
112. Cheng R.K., Oppenheim A.K. Autoignition of methane-hydrogen mixtures. Combust Flame. 58:1984;125-139.
113. Rolland S. Private communication.
114. Curran H. Low temperature methane mechanism under development. 2003.
115. Bendtsen A.B., Glarborg P., Dam-Johansen K. Low temperature oxidation of methane: the influence of nitrogen oxides. Combust Sci Technol. 151:2000;31-71.
116. Turbiez A., Desgroux P., Pauwels J.F., Sochet L.R., Poitou S., Perrin M. GDF.kin®: a new step towards a detailed kinetic mechanism for natural gas combustion modeling. Proceedings of the 1998 International Gas Research Conference, San Diego, 8-11 November. vol. IV:1998;Gas Research Institute, Chicago. p. 371-82.
117. Spadaccini L.J., Colket I.I.I.M.B. Ignition delay characteristics of methane fuels. Prog Energy Combust Sci. 20:1994;431-460.
118. 2 hydrocarbons; experiments and modelling. J Chim Phys Physico-Chim Biol. 92:1995;726-746.
119. Yang H.X., Qin Z.W., Lissianski V.V., Gardiner W.C. Experimental and modeling study of the high-temperature ignition of methane and methane mixtures with ethane and propane. Isr J Chem. 36:1996;305-312.
120. Dagaut P. On the kinetics of hydrocarbons oxidation from natural gas to kerosene and diesel fuel. Phys Chem Chem Phys. 4:2002;2079-2094.
121. Violi A., Yan S., Eddings E.G., Sarofim A.F., Granata S., Faravelli T., et al. Experimental formulation and kinetic model for JP-8 surrogate mixtures. Combust Sci Technol. 174:2002;399-417.
122. Agarwal A., Assanis D.N. Multi-dimensional modeling of natural gas autoignition using detailed chemical kinetics. Combust Sci Technol. 163:2001;177-212.
123. Hunter T.B., Litzinger T.A., Wang H., Frenklach M. Ethane oxidation at elevated pressures in the intermediate temperature regime: experiments and modelling. Combust Flame. 104:1996;505-523.
124. Hidaka Y., Gardiner W.C. Jr, Eubank C. Shock tube and modeling study of the ignition chemistry of small hydrocarbons. Fenzi Kexue Yu Huaxue Yanjiu. 2:1982;141-153.
125. Hidaka Y., Sato K., Hoshikawa H., Nishimori T., Takahashi R., Tanaka H., et al. Shock-tube and modelling study of ethane pyrolysis and oxidation. Combust Flame. 120:2000;245-264.
126. Dagaut P., Cathonnet M., Boettner J.C. Kinetics of ethane oxidation. Int J Chem Kinet. 23:1991;437-455.
127. Waly M.M.Y., Li S.C., Williams F.A. Experimental and numerical studies of two-stage ethane-air flames. J Engng Gas Turbine Power. 122:2000;651-658.
128. Ikeda E., Mackie J.C. An experimental and modelling study of ignition delays in shock-heated ethane-oxygen-argon mixtures inhibited by 2H-heptafluoropropane. Z Phys Chem. 215:2001;997-1009.
129. Tranter R.S., Sivaramakrishnan R., Brezinsky K., Allendorf M.D. High pressure, high temperature shock tube studies of ethane pyrolysis and oxidation. Phys Chem Chem Phys. 4:2002;2001-2010.
130. Tranter R.S., Ramamoorthy H., Raman A., Brezinsky K., Allendorf M.D. High-pressure single-pulse shock tube investigation of rich and stoichiometric ethane oxidation. Proc Combust Inst. 29:2002;1267-1276.
131. Tranter RS. Private communication.
132. Marinov N.M., Pitz W.J., Westbrook C.K., Vincitore A.M., Castaldi M.J., Senkan S.M., et al. Aromatic and polycyclic aromatic hydrocarbon formation in a laminar premixed n-butane flame. Combust Flame. 114:1998;192-213. http://www-cms.llnl.gov/combustion/combustion_home.html.
133. Pope C.J., Miller J.A. Exploring old and new benzene formation pathways in low-pressure premixed flames of aliphatic fuels. Proc Combust Inst. 28:2000;1519-1527.
134. Naik C., Carstensen H.H., Dean A.M. Modeling the low temperature oxidation of ethane and propane. Proceedings of the Third Joint Meeting of US Sections of Combustion Institute, Chicago. 2003;. PL01.
135. Slagle I.R., Feng Q., Gutman D. Kinetics of the reaction of ethyl radicals with molecular oxygen from 294 to 1,002 K. J Phys Chem. 88:1984;3648-3653.
136. 2 from 298 to 680 K. J Chem Phys A. 106:2002;1256-1265.
137. Knox J.H., Norrish R.G.W. Cool flame phenomena in the oxidation of ethane. Trans Faraday Soc. 50:1954;928-933.
138. Dechaux J.C., Delfosse L. The negative temperature coefficient in the C2 to C13 hydrocarbon oxidation. I. Morphological results and II. Analytical results. Combust Flame. 34:1979;161-185.
139. 3 alkane diffusion flames. Combust Flame. 102:1995;129-160.
140. Koert D.N., Pitz W.J., Bozzelli J.W., Cernansky N.P. Chemical kinetic modelling of high-pressure propane oxidation and comparison to experimental results. Proc Combust Inst. 26:1996;633-640.
141. Qin Z., Lissianski V., Yang H., Gardiner W.C. Jr, Davis S.G., Wang H. Combustion chemistry of propane: a case study of detailed reaction mechanism optimization. Proc Combust Inst. 28:2000;1663-1669. http://ignis.me.udel.edu/propane.
142. Cadman P., Thomas G.O., Butler P. The auto-ignition of propane at intermediate temperatures and high pressures. Phys Chem Chem Phys. 2:2000;5411-5419.
143. Jachimowski C.J. Chemical kinetic reaction mechanism for the combustion of propane. Combust Flame. 55:1984;213-224.
144. Dagaut P., Cathonnet M., Boettner J.C. Kinetic modeling of propane oxidation and pyrolysis. Int J Chem Kinet. 24:1992;813-837.
145. Gallagher SM. PhD Thesis. National University of Ireland, Galway; 2003.
146. Kim K., Shin K.S. Shock tube and modelling study of the ignition of propane. Bull Korean Chem Soc. 22:2001;303-307.
147. Qin Z. PhD Thesis. University of Texas, Austin; 1998.
148. Sung C.J., Li B., Wang H., Law C.K. Structure and sooting limits in counter flow methane/air and propane/air diffusion flames from 1 to 5 atmospheres. Proc Combust Inst. 27:1998;1523-1529.
149. Glassman I. Combustion. 3rd ed:1996;Academic Press, New York.
150. Konnov A. Version 0.4; 1998, http://homepages.vub.ac.be/̃akonnov.
151. Davidson D.F., Herbon J.T., Horning D.C., Hanson R.K. OH concentration time histories in n-alkane oxidation. Int J Chem Kinet. 33:2001;775-783.
152. Laskin A., Wang H., Law C.K. Detailed chemical kinetic modelling of 1,3-butadiene oxidation at high temperatures. Int J Chem Kinet. 32:2000;589-614.
153. Dagaut P., Luche J., Cathonnet M. Reduction of NO by propane in a JSR at 1 atm; experimental and kinetic modeling. Fuel. 80:2001;979-986.
154. Barckholtz T.A., Bozelli J.W., Chen C. Modelling the negative temperature coefficient in the low temperature oxidation of propane. Proceedings of the Third Joint Meeting of US Sections of Combustion Institute, Chicago. 2003;. A42.
155. 2 between 296 and 683 K. J Phys Chem A. 105:2001;3205-3213.
156. Koert D.N., Miller D.L., Cernansky N.P. Experimental studies of propane oxidation through the negative temperature-coefficient region at 10-atmosphere and 15-atmosphere. Combust Flame. 96:1994;34-49.
157. Wilk R.D., Cernansky N.P., Cohen R.S. The oxidation of propane at low and transition temperatures. Combust Sci Technol. 49:1986;41-78.
158. Wilk R.D., Cohen R.S., Cernansky N.P. Oxidation of n-butane: transition in the mechanism across the region of negative temperature-coefficient. Ind Engng Chem Res. 34:1995;2285-2297.
159. Warth V., Stef N., Glaude P.A., Battin-Leclerc F., Scacchi G., Côme G.M. Computer-aided derivation of gas-phase oxidation mechanisms: application to the modelling of the oxidation of n-butane. Combust Flame. 114:1998;81-102.
160. Dagaut P., Luche J., Cathonnet M. Reduction of NO by n-butane in a JSR: experiments and kinetic modeling. Energy Fuels. 14:2000;712-719.
161. Zils R., Perrin D., Martin R. Kinetic study and modelling of the hetero-homogeneous pyrolysis and oxidation of isobutane around 800 K. Part III. Pyrolysis oxidation in unpacked and in PbO-coated packed Pyrex reactors. Int J Chem Kinet. 30:1998;657-671.
162. Dagaut P., Luche J., Cathonnet M. Experimental and kinetic modeling of the reduction of NO by isobutane in a JSR at 1 atm. Int J Chem Kinet. 32:2000;365-377.
163. Dagaut P., Hadj Ali K. Kinetics of oxidation of a LPG blend mixture in a JSR: experimental and modeling study. Fuel. 82:2002;475-480.
164. Ribaucour M., Minetti R., Sochet L.R. Autoignition of n-pentane and l-pentane: experimental data and kinetic modelling. Proc Combust Inst. 27:1998;345-351.
165. Westbrook C.K., Curran H.J., Pitz W.J., Griffiths J.F., Mohamed C., Wo S.K. The effects of pressure, temperature and concentration of the reactivity of alkanes: experiments and modelling in a rapid compression machine. Proc Combust Inst. 27:1998;371-378.
166. Ribaucour M., Minetti R., Sochet L.R., Curran H.J., Pitz W.J., Westbrook C.K. Ignition of isomers of pentane: an experimental and kinetic modelling study. Proc Combust Inst. 28:2000;1671-1678.
167. Curran H.J., Pitz W.J., Westbrook C.K., Hisham M.W.M., Walker R.W. An intermediate temperature modelling study of the combustion of neopentane. Proc Combust Inst. 26:1996;641-650.
168. Wang S.Q., Miller D.L., Cernansky N.P., Curran H.J., Pitz W.J., Westbrook C.K. A flow reactor study of neopentane oxidation at 8 atmospheres: experiments and modeling. Combust Flame. 118:1999;415-430.
169. Dagaut P., Cathonnet M. Oxidation of neopentane in a jet-stirred reactor from 1 to 10 atmospheres: an experimental and detailed kinetic modeling study. Combust Flame. 118:1999;191-203.
170. Taconnet S., Simon Y., Scacchi G., Baronnet F. Experimental study and modelling of the oxidation reactions of neopentane and isopentane. Can J Chem. 77:1999;1177-1190.
171. Simon V., Simon Y., Scacchi G., Baronnet F. Experimental study and modeling of oxidation of n-pentane and cyclopentane. Can J Chem. 75:1997;575-584.
172. Curran HJ, Gaffuri P, Pitz WJ, Westbrook CK, Leppard WR. Autoignition chemistry of the hexane isomers: an experimental and kinetic modelling study. SAE-952406; 1995.
173. Burcat A., Olchanski E., Sokolinski C. Kinetics of hexane combustion in a shock tube Israel. J Chem. 36:1996;313-320. see also p. U2.
174. Burcat A., Olchanski E., Sokolinski C. 2-methyl-pentane ignition kinetics in a shock-tube. Combust Sci Technol. 147:1999;1-37.
175. Lindstedt R.P., Maurice L.Q. Detailed kinetic modelling of n-heptane combustion. Combust Sci Technol. 107:1995;317-353.
176. Hamins A., Seshadri K. The structure of diffusion flames burning pure, binary, and ternary solutions of methanol, heptane, and toluene. Combust Flame. 68:1987;295-307.
177. Chakir A., Bellman M., Boettner J.C., Cathonnet M. Kinetic-study of n-heptane oxidation. Int J Chem Kinet. 24:1992;385-410.
178. Gibbs G.J., Calcote H.F. Effect of molecular structure on burning velocity. J Chem Engng Data. 4:1959;226-237.
179. Dagaut P., Reuillon M., Cathonnet M. Experimental study of the oxidation of n-heptane in a jet-stirred reactor from low temperature to high temperature and pressures up to 40 atm. Combust Flame. 101:1995;132-140.
180. Simon Y., Scacchi G., Baronnet F. Studies on the oxidation reactions of n-heptane and isooctane. Can J Chem. 74:1996;1391-1402.
181. Minetti R., Carlier M., Ribaucour M., Therssen E., Sochet L.R. Comparison of oxidation and autoignition of the two reference fuels by rapid compression. Proc Combust Inst. 26:1996;747-753.
182. El Bakali A., Delfau J.L., Vovelle C. Experimental study of 1 atmosphere, rich, premixed n-heptane and iso-octane flames. Combust Sci Technol. 140:1998;69-91.
183. Douté C., Delfau J.L., Vovelle C. Detailed reaction mechanisms for low pressure premixed n-heptane flames. Combust Sci Technol. 147:1999;61-109.
184. 2-Ar flames. Combust Sci Technol. 124:1997;249-276.
185. 2 flame. Combust Flame. 118:1999;381-398.
186. Davis S.G., Law C.K. Laminar flame speeds and oxidation kinetics of iso-octane-air and n-heptane-air flames. Proc Combust Inst. 27:1998;521-527.
187. Held T.J., Marchese A.J., Dryer F.L. A semi-empirical reaction mechanism for n-heptane oxidation and pyrolysis. Combust Sci Technol. 123:1997;107-146.
188. Ingemarsson A.T., Pedersen J.R., Olsson J.O. Oxidation of n-heptane in a premixed laminar flame. J Phys Chem A. 103:1999;8222-8230.
189. Curran H.J., Gaffuri P., Pitz W.J., Westbrook C.K. A comprehensive modelling study of n-heptane oxidation. Combust Flame. 114:1998;149-177.
190. 2/Ar mixtures with and without additives. 22nd International Symposium on Shock Waves. 1999;. paper 360.
191. Seiser R., Pitsch H., Seshadri K., Pitz W.J., Curran H.J. Extinction and auto-ignition of n-heptane in counterflow configuration. Proc Combust Inst. 28:2000;2029-2037.
192. Westbrook C.K., Pitz W.J., Curran H.C., Boercker J., Kunrath E. Chemical kinetic modelling study of shock tube ignition of heptane isomers. Int J Chem Kinet. 33:2001;868-877.
193. Westbrook C.K., Pitz W.J., Curran H.C., Boercker J., Griffiths J.F., Mohamed C., Ribaucour M. Detailed chemical kinetic reaction mechanisms for autoignition of isomers of heptane under rapid compression. Proc Combust Inst. 29:2002;1311-1318.
194. Griffiths J.F., Halford-Maw P.A., Mohamed C. Spontaneous ignition delays as a diagnostic of the propensity of alkanes to cause engine knock. Combust Flame. 111:1997;327-337.
195. http://www-cms.llnl.gov/combustion/combustion_home.html.
196. Colket M.B. III, Spadaccini L.J. Scramjet fuels autoignition study. J Propul Power. 17:2001;315-323.
197. Horning D.C., Davidson D.F., Hanson R.K. Ignition time correlations for n-alkane-oxygen-argon mixtures. 23rd International Symposium Shock Waves 2001. 2001;. paper 5732.
198. Horning D.C., Davidson D.F., Hanson R.K. Study of the high-temperature autoignition of n-alkane-oxygen-argon mixtures. J Propul Power. 18:2002;363-371.
199. Burcat A., Farmer R.C., Matula R.A. Proceedings of the 13th International Symposium on Shock Tubes and Shock Waves. 1981;. p. 826-33.
200. Toland A. PhD Thesis. National University of Ireland, Galway, Ireland; 1999.
201. Silke E. Private communication.
202. Ranzi E., Faravelli T., Gaffuri P., Sogaro A., Danna A., Ciajolo A. A wide-range modelling study of iso-octane oxidation. Combust Flame. 108:1997;24-42.
203. Dryer F.L., Brezinsky K. A flow reactor study of the oxidation of n-octane and isooctane. Combust Sci Technol. 45:1986;199-212.
204. Dagaut P., Reuillon M., Cathonnet M. High-pressure oxidation of liquid fuels from low to high-temperature. n-heptane and iso-octane. Combust Sci Technol. 95:1994;233-260.
205. Fieweger K., Blumenthal R., Adomeit G. Shock-tube investigations on the self-ignition of hydrocarbon-air mixtures at high pressures. Proc Combust Inst. 25:1994;1579-1585.
206. Bradley D., Hicks R.A., Lawes M., Sheppard C.G.W., Woolley R. The measurement of laminar burning velocities and Markstein numbers for
207. Curran H.J., Gaffuri P., Pitz W.J., Westbrook C.K. A comprehensive modeling study of iso-octane oxidation. Combust Flame. 129:2002;253-280. http://www-cms.llnl.gov/combustion/combustion_home.html.
208. Callahan C.V., Held T.J., Dryer F.L., Minetti R., Ribaucour M., Sochet L.R., et al. Experimental data and kinetic modelling of primary reference fuel mixtures. Proc Combust Inst. 26:1996;739-746.
209. Chen J.S., Litzinger T.A., Curran H.J. The lean oxidation of iso-octane in the intermediate temperature regime at elevated pressures. Combust Sci Technol. 156:2000;49-79.
210. Fieweger K., Blumenthal R., Adomeit G. Self-ignition of SI engine model fuels: a shock tube investigation at high pressure. Combust Flame. 109:1997;599-619.
211. Leppard WR. A comparison of olefin and paraffin autoignition chemistries: a motored-engine study. SAE-922325; 1992.
212. Davidson D.F., Oelschlaeger M.A., Herbon J.T., Hanson R.K. Shock tube measurements of iso-octane ignition times and OH concentration histories. Proc Combust Inst. 29:2002;1295-1302.
213. Glaude P.A., Warth V., Fournet R., Battin-Leclerc F., Scacchi G., Côme G.M. Modelling of the oxidation of n-octane and n-decane using an automatic generation of mechanisms. Int J Chem Kinet. 30:1998;949-959.
214. Dagaut P., Reuillon M., Cathonnet M. High-pressure oxidation of liquid fuels from low to high-temperature. 1. n-Heptane and isooctane. Combust Sci Technol. 103:1994;349-359.
215. Douté C., Delfau J.L., Vovelle C. Modeling of the structure of a premixed n-decane flame. Combust Sci Technol. 130:1997;269-313.
216. In: Compton RG, Hancock G, editors. Comprehensive chemical kinetics. Helfferich FG, editor. Kinetics of homogeneous multistep reactions, vol. 38. Amsterdam: Elsevier; 2001.
217. Bàles-Guéret C., Cathonnet M., Boettner J.C., Gaillard F. Experimental study and kinetic modeling of higher hydrocarbon oxidation in a jet-stirred flow reactor. Energy Fuels. 6:1997;189-194.
218. Battin-Leclerc F., Fournet R., Glaude P.A., Judenherc B., Warth V., Côme G.M., Scacchi G. Modelling of the gas-phase oxidation of n-decane from 550 to 1,600 K. Proc Combust Inst. 28:2000;1597-1605.
219. 2-Ar flame. Proc Combust Inst. 23:1990;1567-1575.
220. Zeppieri S.P., Klotz S.D., Dryer F.L. Modeling concepts for larger carbon number alkanes: a partially reduced skeletal mechanism for n-decane oxidation and pyrolysis. Proc Combust Inst. 28:2000;1587-1595.
221. Bikas G., Peters N. Kinetic modelling of n-decane combustion and autoignition. Combust Flame. 126:2001;1456-1475.
222. Pfahl U, Fieweger K, Adomeit G. Shock tube investigation of ignition delay times of multi-component fuel/air mixtures under engine relevant conditions. Final report, subprogramme FK4, IDEA-EFFECT; 1996.
223. Dagaut P., Reuillon M., Cathonnet M., Voisin D. High-pressure oxidation of n-decane and kerosene in dilute conditions from low to high-temperature. J Chim Phys Physico-Chim Biol. 92:1995;47-76.
224. Bradley D., El-Din Habik S., El-Sharif S.A. A generalization of laminar burning velocities and volumetric heat release rates. Combust Flame. 87:1991;336-346.
225. Skjøth-Rasmussen MS, Braun-Unkhoff M, Frank P, Naumann C. Private communication.
226. Ristori A., Dagaut P., Cathonnet M. The oxidation of n-hexadecane: experimental and detailed kinetic modelling. Combust Flame. 125:2001;1128-1137.
227. See http://www.enisc.u-nancy.fr/ENSIC/DCPR/global/accueil.html.
228. Fournet R., Battin-Leclerc F., Glaude P.A., Judenherc B., Warth V., Côme G.M., et al. The gas-phase oxidation of n-hexadecane. Int J Chem Kinet. 33:2001;574-586.
229. Slutsky V.G., Kazakov O.D., Severin E.S., Bespalov E.V., Tsyganov S.A. Self ignition of small ring hydrocarbons behind reflected shock waves. Combust Flame. 94:1993;108-112.
230. Lamprecht A., Atakan B., Kohse-Höinghaus K. Fuel-rich flame chemistry in low-pressure cyclopentene flames. Proc Combust Inst. 28:2000;1817-1824.
231. Burcat A., Dvinyaninov M., Olchanski E. Detailed combustion kinetics of cyclopentadiene studied in a shock-tube. Int J Chem Kinet. 33:2001;491-508.
232. Voisin D., Marchal A., Reuillon M., Boettner J.-C., Cathonnet M. Experimental and kinetic modelling study of cyclohexane oxidation in a JSR at high pressure. Combust Sci Technol. 138:1998;137-158.
233. El Bakali A., Braun-Unkhoff M., Dagaut P., Frank P., Cathonnet M. Detailed kinetic reaction mechanism for cyclohexane oxidation at pressure up to ten atmospheres. Proc Combust Inst. 28:2000;1631-1638.
234. 8 hydrocarbons. Combust Sci Technol. 140:1998;427-449.
235. Ristori A., Dagaut P., El Bakali A., Cathonnet M. The oxidation of n-propylcyclohexane: experimental results and kinetic modeling. Combust Sci Technol. 165:2001;197-228.
236. Li S.C., Varatharajan B., Williams F.A. Chemistry of JP-10 ignition. Am Inst Aeronaut Astronaut J. 39:2001;2351-2356.
237. Varatharajan B., Williams F.A. Proceedings of the Second Joint Meeting of the US Sections of the Combustion Institute, Oakland, CA, March. 2001.
238. Davidson D.F., Horning D.C., Herbon J.T., Hanson R.K. Shock tube measurements of JP-10 ignition. Proc Combust Inst. 28:2000;1687-1692.
239. Olchansky E., Burcat A. 23rd International Symposium Shock Waves. 2001;. paper 5962.
240. Mikolaitis D.W., Segal C., Chandy A. Ignition delay for JP-10/air and JP-10/high energy density fuel/air mixtures. 29th International Symposium on Combustion. 2002;. WIP 18-1848.
241. Williams F.A., Hanson R.K., Segal C. Fundamental investigation of pulse-detonation phenomena. JANNAF Meeting, Coco Beach, FL. 1999.
242. Bakulina G.V., Bespalov E.V., Kazakov O.D., Severin E.S., Slutskii V.G., Tereza A.M., Tsyganov S.A. Reactivity and ignition mechanism of spiro compounds. Sov J Chem Phys. 10:1992;616-624.
243. Castaldi M.J., Marinov N.M., Melius C.F., Huang J., Senkan S.M., Pitz W.J., et al. Experimental and modelling investigation of aromatic and polycyclic aromatic hydrocarbon formation in a premixed ethylene flame. Proc Combust Inst. 26:1996;693-702.
244. D'Anna A., Violi A. A kinetic model for the formation of aromatic hydrocarbons in premixed laminar flames. Proc Combust Inst. 27:1998;425-433.
245. Hidaka Y., Nishimori T., Sato K., Henmi Y., Okuda R., Inami K., et al. Shock-tube and modeling study of ethylene pyrolysis and oxidation. Combust Flame. 117:1999;755-776.
246. Wang H. A new mechanism for initiation of free-radical chain reactions during high-temperature, homogeneous oxidation of unsaturated hydrocarbons: ethylene, propyne and allene. Int J Chem Kinet. 33:2001;698-706.
247. Homer J.B., Kistiakowsky G.B. Oxidation and pyrolysis of ethylene in shock waves. J Chem Phys. 47:1967;5290-5295.
248. Brown C.J., Thomas G.O. Experimental studies of shock-induced ignition and transition to detonation in ethylene and propane mixtures. Combust Flame. 117:1999;861-870.
249. Varatharajan B., Williams F.A. Ethylene ignition and detonation chemistry. Part 1. Detailed modelling and experimental comparison. J Propul Power. 18:2002;344-351.
250. Carriere T., Westmoreland P.R., Kazakov A., Stein Y.S., Dryer F.L. Modelling ethylene combustion from low to high pressure. Proc Combust Inst. 29:2002;1257-1266.
251. Bhargava A., Westmoreland P.R. Measured flame structure and kinetics in a fuel-rich ethylene flame. Combust Flame. 113:1998;333-347.
252. Dagaut P., Cathonnet M., Boettner J.C. A kinetic modeling study of propene oxidation in JSR and flame. Combust Sci Technol. 83:1992;167-185.
253. Wang H., Laskin A. A comprehensive kinetic model of ethylene and acetylene oxidation at high temperatures. Progress report. 1998;AFOSR, Princeton.
254. Thomas S.D., Bhargava A., Westmoreland P.R., Lindstedt R.P., Skevis G. Propene oxidation chemistry in laminar premixed flames. Bull Soc Chim Belg. 105:1996;501-512.
255. Davis S.G., Law C.K., Wang H. Propene pyrolysis and oxidation kinetics in a flow reactor and laminar flames. Combust Flame. 119:1999;375-399.
256. Burcat A., Radhakrishnan K. High temperature oxidation of propene. Combust Flame. 60:1985;157-169.
257. Qin Z.W., Yang H.X., Gardiner W.C. Jr. Measurement and modeling of shock-tube ignition delay for propene. Combust Flame. 124:2001;246-254.
258. Heyberger B., Battin-Leclerc F., Warth V., Fournet R., Côme G.M., Scacchi G. Comprehensive mechanism for the gas-phase oxidation of propene. Combust Flame. 126:2001;1780-1802.
259. Heyberger B., Belmekki N., Conraud V., Glaude P.A., Fournet R., Battin-Leclerc F. Oxidation of small alkenes at high temperature. Int J Chem Kinet. 34:2002;666-677.
260. Zheng L., Kazakov A., Dryer F.L. Experimental study of propene oxidation at low and intermediate temperatures. Proceedings of the Third Joint Meeting of the US Sections of the Combustion Institute, Chicago. 2003;. A03.
261. Dagaut P., Cathonnet M. Isobutene oxidation and ignition: experimental and detailed kinetic modelling study. Combust Sci Technol. 137:1998;237-275.
262. Curran H.J., Dunphy M.P., Simmie J.M., Westbrook C.K., Pitz W.J. Shock tube ignition of ethanol, isobutene and MTBE: experiments and modelling. Proc Combust Inst. 24:1992;769-776.
263. Curran HJ. PhD Thesis. National University of Ireland, Galway; 1994.
264. Baugé J.C., Battin-Leclerc F., Baronnet F. Experimental and modelling study of the oxidation of isobutene. Int J Chem Kinet. 30:1998;629-640.
265. Chen J.S., Litzinger T.A., Curran H.C. The lean oxidation of isobutene in the intermediate temperature regime at elevated pressure. Proceedings of the Third Joint Meeting of the US Sections of the Combustion Institute, Chicago. 2003;. A07.
266. 2: an elementary reaction mechanism for isobutene oxidation. J Phys Chem A. 104:2000;9715-9732.
267. 2. Proc Combust Inst. 25:1994;767-774.
268. Chakir A., Cathonnet M., Boettner J.C., Gaillard F. Kinetic study of 1-butene oxidation in a jet-stirred flow reactor. Proc Combust Inst. 22:1988;873-881.
269. Alatorre G.G., Böhm H., Atakan B., Kohse-Höinghaus K. Experimental and modelling study of 1-pentene combustion at fuel-rich conditions. Z Phys Chem. 215:2001;981-995.
270. Atakan B., Hartlieb A.T., Brand J., Kohse-Höinghaus K. An experimental investigation of premixed fuel-rich low-pressure propene/oxygen/argon flames by laser spectroscopy and molecular-beam mass spectrometry. Proc Combust Inst. 27:1998;435-444.
271. Ribaucour M., Lemaire O., Minetti R. Low temperature oxidation and autoignition of cyclohexene: a modelling study. Proc Combust Inst. 29:2002;1303-1310.
272. 4 flame. Combust Sci Technol. 110-111:2002;249-276.
273. Miller J.A., Melius C.F. Kinetic and thermodynamic issues in the formation of aromatic compounds in flames of aliphatic fuels. Combust Flame. 91:1992;21-39.
274. Dagaut P., Cathonnet M. The oxidation of 1,3-butadiene: experimental results and kinetic modelling. Combust Sci Technol. 140:1998;225-257.
275. Fournet R., Baugé J.C., Battin-Leclerc F. Experimental and modeling of oxidation of acetylene, propyne, allene and 1,3-butadiene. Int J Chem Kinet. 31:1999;361-379.
276. Cole J.A., Bittner J.D., Longwell J.P., Howard J.B. Formation mechanisms of aromatic compounds in aliphatic flames. Combust Flame. 56:1984;51-70.
277. 2/Ar flame. Proc Combust Inst. 22:1988;313-322.
278. http://ignis.me.udel.edu/13-butadiene.
279. 2/O/H atomic flames at 600 K. Proc Combust Inst. 26:1996;1001-1008.
280. Hidaka Y., Hattori K., Okuno T., Inami K., Abe T., Koike T. Shock-tube modelling study of acetylene pyrolysis and oxidation. Combust Flame. 107:1996;401-417.
281. 2+Ar mixture behind a reflected shock wave. Bull Korean Chem Soc. 18:1996;1071-1075.
282. Hidaka Y., Eubank C.S., Gardiner W.C. Jr, Hwang S.M. Shock tube and modeling study of acetylene oxidation. J Phys Chem. 88:1984;1006-1012.
283. Laskin A., Wang H. On initiation reactions of acetylene oxidation in shock tubes: a quantum mechanical and kinetic modeling study. Chem Phys Lett. 303:1999;43-49.
284. 2 reactions with Chemkin evaluation. Int J Chem Kinet. 32:2000;623-641.
285. Varatharajan B., Williams F.A. Chemical-kinetic descriptions of high-temperature ignition and detonation of acetylene-oxygen-diluent systems. Combust Flame. 124:2001;624-645.
286. Curran H.J., Simmie J.M., Dagaut P., Voisin D., Cathonnet M. The ignition and oxidation of allene and propyne: experiments and kinetic modelling. Proc Combust Inst. 26:1996;613-620.
287. Davis S.G., Law C.K., Wang H. An experimental and kinetic modelling study of propyne oxidation. Proc Combust Inst. 27:1998;305-312.
288. http://www.princeton.edu/̃cklaw/kinetics/dlw001.
289. Orme J. Private communication.
290. Faravelli T., Goldaniga A., Zappella L., Ranzi E., Dagaut P., Cathonnet M. An experimental and kinetic modelling study of propyne and allene oxidation. Proc Combust Inst. 28:2000;2601-2608.
291. 2/Ar flame. Combust Flame. 105:1996;451-461.
292. Belmekki N., Glaude P.A., Da Costa I., Fournet R., Battin-Leclerc F. Experimental and modelling study of the oxidation of 1-butyne and 2-butyne. Int J Chem Kinet. 34:2002;172-183.
293. Hidaka Y., Higashihara T., Oki T., Kawano H. Thermal decomposition of 1-butyne in shock-waves. Int J Chem Kinet. 27:1995;321-330.
294. Hidaka Y., Higashihara T., Ninomiya N., Oshita H., Kawano H. Thermal isomerization and decomposition of 2-butyne in shock-waves. J Phys Chem. 97:1993;10977-10983.
295. Hidaka Y., Henmi Y., Ohonishi T., Okuno T., Koike T. Shock-tube and modeling study of diacetylene pyrolysis and oxidation. Combust Flame. 130:2002;62-82.
296. Zhang H.Y., McKinnon J.T. Elementary reaction modeling of high-temperature benzene combustion. Combust Sci Technol. 107:1995;261-300.
297. Bittner J.D., Howard J.B. Composition profiles and reaction mechanisms in a near-sooting premixed benzene/oxygen/argon flame. Proc Combust Inst. 18:1981;1106-1116.
298. Tan Y., Frank P. A detailed comprehensive kinetic model for benzene oxidation using the recent kinetic results. Proc Combust Inst. 26:1996;677-684.
299. Goloniva E.S., Fyodorov G.G. Speeds of freely-propagating benzene-oxygen-nitrogen flames. Proc Combust Inst. 6:1956;88-96.
300. Burcat A, Snyder C, Brabbs T. NASA Technical Memorandum 87312; 1986.
301. Davis S.G., Wang H., Brezinsky K., Law C.K. Laminar flame speeds and oxidation kinetics of benzene/air and toluene/air flames. Proc Combust Inst. 26:1996;1025-1033.
302. Emdee J.L., Brezinsky K., Glassman I. A kinetic model for the oxidation of toluene near 1200 K. J Phys Chem. 96:1992;2151-2161.
303. Lindstedt R.P., Skevis G. Detailed kinetic modelling of premixed benzene flames. Combust Flame. 99:1994;551-561.
304. Chai Y., Pfefferle L.D. An experimental study of benzene oxidation at fuel-lean and stoichiometric equivalence ratio conditions. Fuel. 77:1998;313-320.
305. Alzueta M.U., Glarborg P., Dam-Johansen K. Experimental and kinetic modelling study of the oxidation of benzene. Int J Chem Kinet. 32:2000;498-522.
306. 2 addition. Proc Combust Inst. 22:1988;1063-1074.
307. Schöbel A. Experimentelle und numerische Untersuchung des Benzolabbaus im Strömungsreaktor bei mittleren Temperaturen. Wiss. Berichte FZKA 6498. Forschungszentrum Karlsruhe; 2000.
308. 2 association reactions with cyclopentadienyl radical. J Phys Chem A. 102:1998;3537-3555.
309. Ristori A., Dagaut P., El Bakali A., Pengloan G., Cathonnet M. Benzene oxidation: experimental results in a JDR and comprehensive kinetic modeling in JSR, shock-tube and flame. Combust Sci Technol. 167:2001;223-256.
310. Lindstedt R.P., Maurice L., Meyer M. Thermodynamic and kinetic issues in the formation and oxidation of aromatic species. Faraday Discuss. 119:2001;409-432.
311. Richter H., Howard J.B. Formation and consumption of single-ring aromatic hydrocarbons and their precursors in premixed acetylene, ethylene and benzene flames. Phys Chem Chem Phys. 4:2002;2038-2055.
312. http://web.mit.edu/anish/www/MITcomb.html.
313. Lindstedt R.P., Maurice L.Q. Detailed kinetic modelling of toluene combustion. Combust Sci Technol. 120:1996;119-167.
314. Brezinsky K. High temperature oxidation of aromatic hydrocarbons. Prog Energy Combust Sci. 12:1986;1-24.
315. Pamidimukkala K.M., Kern R.D., Patel M.R., Wei H.C., Kiefer J.H. High-temperature pyrolysis of toluene. J Phys Chem. 91:1987;2148-2154.
316. Braun-Unkhoff M., Frank P., Just T. A shock tube study of the thermal decomposition of toluene and of the phenyl radical at high temperatures. Proc Combust Inst. 22:1988;1053-1061.
317. Klotz S.D., Brezinsky K., Glassman I. Modelling the combustion of toluene-butane blends. Proc Combust Inst. 27:1998;337-344.
318. Dagaut P., Pengloan G., Ristori A. Oxidation, ignition and combustion of toluene: experimental and detailed chemical kinetic modelling. Phys Chem Chem Phys. 4:2002;1846-1854.
319. Pengloan G., Dagaut P., Djebaïli-Chaumeix N., Paillard C.E., Cathonnet M. Colloque Combustion Propre, Orléans, 6-8 June. 2001;. p. 9.
320. Sivaramakrishnan R., Tranter R.S., Brezinsky K., Durgam S., Vasudevan H. High temperature, high pressure oxidation of toluene. Proceedings of the Third Joint Meeting of US Sections of Combustion Institute, Chicago. 2003;. A04.
321. Dagaut P., Ristori A., El Bakali A., Cathonnet M. The oxidation of n-propylbenzene: experimental results and kinetic modelling. Fuel. 81:2002;173-184.
322. Ribaucour M., Roubaud A., Minetti R., Sochet L.R. The low-temperature autoignition of alkylaromatics: experimental study and modelling of the oxidation of n-butylbenzene. Proc Combust Inst. 29:2000;1701-1707.
323. Roubaud A., Minetti R., Sochet L.R. Oxidation and combustion of low alkylbenzenes at high pressure: Comparative reactivity and auto-ignition. Combust Flame. 123:2000;535-541.
324. Roubaud A., Lemaire O., Minetti R., Sochet L.R. High pressure auto-ignition and oxidation mechanisms of o-xylene, o-ethyltoluene, and n-butylbenzene between 600 and 900 K. Combust Flame. 123:2000;561-571.
325. Pitsch H. Analysis of fuel decay routes in the high-temperature oxidation of 1-methylnaphthalene. Proc Combust Inst. 26:1996;721-728.
326. Shaddix C.R., Brezinsky K., Glassman I. Analysis of fuel decay routes in the high-temperature oxidation of 1-methylnaphthalene. Combust Flame. 108:1997;139-157.
327. Wagner A.F. The challenges of combustion for chemical theory. Proc Combust Inst. 29:2002;1173-1200.
328. http://cseo.net.