Kinetic model of alkane oxidation at high pressure from methane to n-heptane

Combustion Theory and Modelling

Volumn 13, Issue 3, 2009, Pages 427-442

  Zhukov, Victor P ^a  

^a GERMAN AEROSPACE CENTER DLR   (Germany)

Author keywords

Alkanes; Autoignition; High pressure; Kinetic mechanism; Shock tube

Indexed keywords

KINETIC PARAMETERS; KINETIC THEORY; METHANE; PARAFFINS; SHOCK TUBES;

ALKANE OXIDATION; AUTO-IGNITION; HIGH PRESSURE; HOMOLOGOUS SERIES; KINETIC MECHANISM; KINETIC MODELING; N-HEPTANES;

HEPTANE;

EID: 70449396443     PISSN: 13647830     EISSN: 17413559     Source Type: Journal    
DOI: 10.1080/13647830902767302     Document Type: Article

References (46)

1. T.M. Cain, Autoignition of hydrogen at high pressure, Combust. Flame 111 (1997), pp. 124-132.
2. M. Frenklach, H. Wang, C.-L. Yu, M. Goldenberg, C.T. Bowman, R.K. Hanson, D.F. Davidson, E.J. Chang, G.P. Smith, D.M. Golden, W.C. Gardiner and V. Lissianski, http://www.me.berkeley.edu~grimech/new21/version12/text12.html
3. C.T. Bowman, R.K. Hanson, D.F. Davidson, W.C. Gardiner Jr., V. Lissianski, G.P. Smith, D.M. Golden, M. Frenklach and M. Goldenberg, http://www.me.berkeley.edu~grimech/new21/version21/text21.html
4. G.P. Smith, D.M. Golden, M. Frenklach, N.W. Moriarty, B. Eiteneer, M. Goldenberg, C.T. Bowman, R.K. Hanson, S. Song, W.C. Gardiner Jr., V.V. Lissianski, and Zh. Qin, GRI-Mech 3.0, http://www.me.berkeley.edu/grimech/version30/text30.html
5. M. Frenklach and D.E. Bornside, Shock-initiated ignition in methane-propane mixtures, Combust. Flame 56 (1984), pp. 1-27.
6. T.B. Hunter, T.A. Litzinger, H. Wang and M. Frenklach, Ethane oxidation at elevated pressures in the intermediate temperature regime: experiments and modeling, Combust. Flame 104 (1996), pp. 505-523.
7. E.L. Petersen, D.F. Davidson and R.K. Hanson, Kinetics modeling of shock-induced ignition in low-dilution CH4/O2 mixtures at high pressures and intermediate temperatures, Combust. Flame 117 (1999), pp. 272-290.
8. J. Huang, P.G. Hill, W.K. Bushe and S.R. Munshi, Shock-tube study of methane ignition under engine-relevant conditions: experiments and modeling, Combust. Flame 136 (2004), pp. 25-42.
9. A. A. Konnov, Development and validation of a detailed reaction mechanism for the combustion of small hydrocarbons. 28th Symposium (International) on Combustion, Edinburgh, 2000. Abstr. Symp. Pap. p. 317, http://homepages.vub.ac.be~akonnov/.
10. N.G. Dautov and A.M. Starik, Numerical study of detonation in CH4 (H2) + air mixtures behind shock waves, Combust. Explos. Shock Waves 32 (1996), pp. 81-97.
11. N.A. Slavinskaya and A.M. Starik, Kinetic mechanisms of ignition of isooctane-àair mixtures, Combust. Explos. Shock Waves 40 (2004), pp. 36-56.
12. S.M. Frolov, V.Ya. Basevich, A.A. Belyaev, V.S. Posvyanskii and V.A. Smetanyuk, Detailed modeling of drop evaporation and combustion, in Combustion and Atmospheric Pollution, G.D. Roy, S.M. Frolov and A.M. Starik, eds., Torus Press, Moscow, 2003, pp. 207-213.
13. J. Warnatz, The structure of laminar alkane-, alkene-, and acetylene flames, 18th Symposium (International) on Combustion, The Combustion Institute, Pittsburg, 1981, pp. 371-396.
14. J. Warnatz, U. Maas and R.W. Dibble, Combustion, Springer-Verlag Berlin, 1996.
15. J. Warnatz, Simulation of ignition processes, in B. Larrouturou (Ed.). Recent Advances in Combustion Modeling, World Scientific, Singapore, 1991, p. 172.
16. J. Warnatz, Experimental and computational study of ignition and flame propagation in internal combustion engines, Endevour 20 (1996), pp. 31-36.
17. P.A. Vlasov and J. Warnatz, Detailed kinetic modeling of soot formation in hydrocarbon pyrolysis behind shock waves, Proc. Combust. Inst. 29 (2003), pp. 2335-2341.
18. A. Bakali, J.-L. Delfau and C. Vovelle, Kinetic modeling of a rich, atmospheric pressure, premixed n-heptane/O2/N2 flame, Combust. Flame, 118 (1999), pp.381-398.
19. R. Minetti, A. Roubaud, E. Therssen, M. Ribaucour and L.-R. Sochet, A rapid compression machine investigation of oxidation and auto-ignition of n-heptane: measurements and modeling, Combust. Flame 118 (1999), pp. 213-220.
20. P. Dagaut, M. Reuillon and M. Cathonnet, 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), pp. 132-140.
21. E. Ranzi, P. Gaffuri, T. Faravelli and P. Dagaut, A wide-range modeling study of n-heptane oxidation, Combust. Flame 103 (1995), pp. 91-106.
22. H.J. Curran, P. Gaffuri, W.J. Pitz and C.K. Westbrook, Comprehensive modeling study of n-heptane oxidation, Combust. Flame 114 (1998), pp.149-177.
23. D.N. Koert, W.J. Pitz, J.W. Bozelli and N.P. Cernansky, Chemical kinetic modeling of high pressure propane oxidation and comparison to experimental results, 27th Symposium (International) on Combustion, The Combustion Institute, Pittsburgh, 1999, p. 633.
24. N.M. Marinov, W.J. Pitz, C.K. Westbrook, A.M. Vincitore, M.J. Castaldi and S.M. Senkan, Aromatic and polycyclic aromatic hydrocarbon formation in a laminar premixed n-butane flame, Combust. Flame 114 (1998), pp. 192-213.
25. H.J. Curran, P. Gaffuri, W.J. Pitz and C.K. Westbrook, A comprehensive modeling study of iso-octane oxidation, Combust. Flame 129 (2002), pp. 253-280.
26. C.K. Westbrook and F.L Dryer, Chemical kinetics and modeling of combustion processes, 18th Symposium (International) on Combustion, The Combustion Institute, Pittsburg, 1981, p. 749.
27. E.I. Axelsson, K. Brezinsky, W.J. Pitz, C.K. Westbrook and F.L. Dryer, Chemical kinetic modeling of the oxidation of large alkane fuels: n-octane and iso-octane, 21th Symposium (International) on Combustion, The Combustion Institute, Pittsburg, 1986, p. 783.
28. J. Warnatz, W.J. Pitz and C.K. Westbrook, A detailed chemical kinetic reaction mechanism for the oxidation iso-octane and n-heptane over an extended temperature range, 22th Symposium (International) on Combustion, The Combustion Institute, Pittsburg, 1988, p. 893.
29. H.R. Zhang, E.G. Eddings, A.F. Sarofim and C.K. Westbrook, An evaluation of the fuel consumption pathways for normal heptane in premixed and opposed diffusion flames, Energy Fuels 21 (2007), pp. 1967-1976.
30. Sh. Liu, J.C. Hewson, J.H. Chen and H. Pitsch, Effects on strain rate on high-pressure nonpremixed n-heptane autoignition in counterflow, Combust. Flame, 137 (2004), pp. 320-339.
31. H. R. Zhang, E. G. Eddings and A. F. Sarofim, Criteria for selection of components for surrogates of natural gas and transportation fuels, Proc. Combust. Inst, 31 (2007), pp. 401-409.
32. V.I. Babushok and W. Tsang, Kinetic modeling of heptane combustion and PAH formation, J. Propul. Power 20 (2004), pp. 403-414.
33. A. Laskin, H. Wang and C.K. Law, Detailed kinetic modeling of 1,3-butadiene oxidation at high temperatures, Internat. J. Chem. Kinetics 32 (2000), pp. 589-614.
34. R.P. Linstedt and L.Q. Maurice, Detailed kinetic modeling of n-heptane combustion, Combust. Sci. Technol. 107 (1995), pp. 317-353.
35. R. Seiser, H. Pitsch, K. Seshardi, W.J. Pitz and H.J. Curran, Extinction and autoignition of n-heptane in conterflow configuration, Proc. Combust. Inst. 28 (2000), pp. 2029-2037.
36. P.A. Glaude, F. Battin-Leclerc, R. Fournet, V. Warth, G.M. Come and D.G. Scacchi, Construction and simplification of a model for the oxidation of alkanes, Combust. Flame 122 (2000), pp. 451-462.
37. F. Buda, R. Bounaceur, V. Warth, P.A. Glaude, R. Fournet and F. Battin-Leclerc, Progress toward a unified detailed kinetic model for the autoignition of alkanes from C4 to C10 between 600 and 1200 K, Combust. Flame 142 (2005), pp. 170-186.
38. J.M. Simmie, Detailed chemical kinetic models for the combustion of hydrocarbon fuels, Prog. Energy Combust. Sci. 29 (2003), pp. 599-634.
39. V.P. Zhukov, V.A. Sechenov and A.Yu. Starikovskii, Spontaneous ignition of methane-air mixtures in a wide range of pressures, Combust. Explos. Shock Waves, 39 (2003), pp. 487-495.
40. Zhukov, V. P., Sechenov, V. A. and Starikovskii, A.Yu. 2005. Autoignition of a lean propane-air mixture at high pressures. Kinet. Catal., 46: 319–327
41. V.P. Zhukov, V.A. Sechenov and A.Yu. Starikovskii, Self-ignition of a lean mixture of n-pentane and air over a wide range of pressures, Combust. Flame 140 (2005) pp. 196-203.
42. V.P. Zhukov, V.A. Sechenov and A.Yu. Starikovskii, Ignition delay times in lean n-hexane-air mixture at high pressures, Combust. Flame 136 (2004), pp. 257-259.
43. A.E. Luts, R.K. Lee and J.A. Miller, SENKIN: A FORTRAN program for predicting homogeneous gas-phase chemical kinetics with sensitivity analysis, Sandia National Laboratories, Livermore, CA. Report No. SANDIA89-8009, 1989.
44. R.J. Kee, F.M. Rupley and J.A. Miller, CHEMKIN-II: A FORTRAN chemical kinetics package for the analysis of gas-phase chemical kinetics, Sandia National Laboratories, Livermore, CA. Report No. SAND89-8009, 1989.
45. E.L. Peterson, D.F. Davidson, M. Rohrig, R.K. Hanson and C.T. Bowman, Ignition delay times of Ram accelerator CH/O/diluent mixtures, J. Propul. Power, Vol. 15 (1999), pp. 82-91.
46. H.K. Ciezki and G. Adomeit, Shock-tube investigation of self-ignition of n-heptane-air mixtures under engine relevant conditions, Combust. Flame 93 (1993), pp.421-433.