Detailed kinetic modeling of soot formation in shock tube pyrolysis and oxidation of toluene and n-heptane

被引：56
作者：
Agafonov, G. L. [2 ]
Naydenova, I. [1 ]
Vlasov, P. A. [2 ]
Warnatz, J. [1 ]
机构：
[1] Univ Heidelberg, Interdisziplinares Zentrum Wissenscahft Rechnen, IWR, D-69120 Heidelberg, Germany
[2] Russian Acad Sci, NN Semenov Chem Phys Inst, Moscow 119991, Russia
来源：
PROCEEDINGS OF THE COMBUSTION INSTITUTE | 2007年 / 31卷 / 575-583期
关键词：
soot; PAH; kinetic modeling; pyrolysis; oxidation;
D O I：
10.1016/j.proci.2006.07.191
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
A new detailed kinetic model of soot formation in shock tube pyrolysis and oxidation of aliphatic and aromatic hydrocarbons is proposed. The model is based on the comprehensive kinetic model of PAH formation and growth [H. Richter, J.B. Howard, Phys. Chem. Chem. Phys. 4 (2002) 2038-2055; H. Richter, S. Granata, W.H. Green, J.B. Howard, Proc. Combust. Inst. 30 (2005) 1397-1405; J. Appel, H. Bockhorn, M. Frenklach, Combust. Flame 121 (2000) 122-136; M. Frenklach, D.W. Clary, T. Yuan, W.C. Gardiner, Jr., S.E. Stein, Combust. Sci. Tech. 50 (1986) 79-115; M. Frenklach, J. Warnatz, Combust. Sci Tech. 51 (1987) 265-283; M.S. Skjoth-Rasmussen, P. Glarborg, M. Ostberg, J.T. Johannessen, H. Livbjerg, A.D. Jensen, T.S. Christensen, Combust. Flame 136 (2004) 91-128], on the new concepts of soot particle nucleation [A. Violi, Combust. Flame 139 (2004) 279-287; A. Violi, A.F. Sarofim, G.A. Voth, Combust. Sci. Tech. 176 (2004) 991-1005; A. D'Alessio, A. D'Anna, P. Minutolo, L.A. Sgro, A. Violi, Proc. Combust. Inst. 28 (2000) 2547-2554; A. D'Anna, A. Violi, A.D'Alessio, A.F. Sarofim, Combust. Flame 127 (2001) 1995-2003] and the traditional H-abstraction/C2H2-addition (HACA) route of PAH and soot particles surface growth [H. Wang, M, Frenklach, Combust. Flame 110 (1997) 173-221; J. Appel, H. Bockhorn, M. Frenklach, Combust. Flame 121 (2000) 122-136]. The gas-phase kinetic scheme was validated against the experimentally measured concentration profiles of the main gas-phase species formed during toluene pyrolysis and H and OH radicals during benzene and phenol pyrolysis and toluene oxidation behind reflected shock waves. The model describes the main characteristics of soot formation in pyrolysis and oxidation of toluene and n-heptane oxidation under conditions typical of shock tube experiments. Both hydrocarbons have the same number of carbon atoms but different structures, which causes different behavior of the systems. The discrete Galerkin technique was applied for direct counting of the mean number of active sites formed on the surface of soot precursors and soot particles in reactions of activation, deactivation, and surface growth. (c) 2006 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
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页码：575 / 583
页数：9
相关论文
共 28 条
  • [1] Soot formation in shock-tube pyrolysis of toluene, toluene-methanol, toluene-ethanol, and toluene-oxygen mixtures
    Alexiou, A
    Williams, A
    [J]. COMBUSTION AND FLAME, 1996, 104 (1-2) : 51 - 65
  • [2] Kinetic modeling of soot formation with detailed chemistry and physics:: Laminar premixed flames of C2 hydrocarbons
    Appel, J
    Bockhorn, H
    Frenklach, M
    [J]. COMBUSTION AND FLAME, 2000, 121 (1-2) : 122 - 136
  • [3] PAH formation in acetylene-benzene pyrolysis
    Böhm, H
    Jander, H
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (16) : 3775 - 3781
  • [4] Reaction mechanism reduction for higher hydrocarbons by the ILDM method
    Correa, C
    Niemann, H
    Schramm, B
    Warnatz, J
    [J]. PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2000, 28 (02): : 1607 - 1614
  • [5] On the relevance of surface growth in soot formation in premixed flames
    D'Alessio, A
    D'Anna, A
    Minutolo, P
    Sgro, LA
    Violi, A
    [J]. PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2000, 28 : 2547 - 2554
  • [6] A reaction pathway for nanoparticle formation in rich premixed flames
    D'Anna, A
    Violi, A
    D'Alessio, A
    Sarofim, AF
    [J]. COMBUSTION AND FLAME, 2001, 127 (1-2) : 1995 - 2003
  • [7] Deuflhard P., 1989, Impact of Computing in Science and Engineering, V1, P269, DOI 10.1016/0899-8248(89)90013-X
  • [8] MECHANISM OF SOOT FORMATION IN ACETYLENE-OXYGEN MIXTURES
    FRENKLACH, M
    CLARY, DW
    YUAN, T
    GARDINER, WC
    STEIN, SE
    [J]. COMBUSTION SCIENCE AND TECHNOLOGY, 1986, 50 (1-3) : 79 - 115
  • [9] Reaction mechanism of soot formation in flames
    Frenklach, M
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2002, 4 (11) : 2028 - 2037
  • [10] DETAILED MODELING OF PAH PROFILES IN A SOOTING LOW-PRESSURE ACETYLENE FLAME
    FRENKLACH, M
    WARNATZ, J
    [J]. COMBUSTION SCIENCE AND TECHNOLOGY, 1987, 51 (4-6) : 265 - 283
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