Abstract
A detailed chemical reaction model for the growth of polycyclic aromatic hydrocarbons and soot particle nucleation and growth is presented. The model begins with fuel pyrolysis, followed by the formation of polycyclic aromatic hydrocarbons, their “planar” growth and coagulation into spherical particles, and finally, surface growth and oxidation of the particles. The surface processes are described in terms of elementary chemical reactions of surface active sites. The method of moments is used to express the mathematical formalism of the undergoing chemical and physical processes. A new submodel is presented which is capable of calculating the optical properties of an arbitrary ensemble of soot particles. Computer simulations with this model are in quantitative agreement with experimental results from several laminar premixed hydrocarbon flames. The model predicts the classical picture of soot particle inception and the classical description of soot particle structure.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
Similar content being viewed by others
References
K.H. Homann, H.Gg. Wagner: “Some New Aspects of the Mechanism of Carbon Formation in Premixed Flames”, in Eleventh Symposium (International) on Combustion ( The Combustion Institute, Pittsburgh 1967 ) p. 371
H.F. Calcote: Combust. Flame 42, 215 (1981)
M. Frenklach, H. Wang: “Detailed Modeling of Soot Particle Nucleation and Growth”, in Twenty-Third Symposium (International) on Combustion ( The Combustion Institute, Pittsburgh 1991 ) p. 1559
M.B. Colket: “Successes and Uncertainties in Modeling Soot Formation in Laminar, Premixed Flames”, this volume, sect. 28; F. Mauss, B. Trilken, H. Breitbach, N. Peters: “Soot Formation in Partially Premixed Diffusion Flames at Atmospheric Pressure”, this volume, sect. 21
B.S. Haynes, H. Gg. Wagner: Prog. Energy Combust. Sci. 7, 229 (1981)
S.E. Stein: J. Phys. Chem. 82, 566 (1978)
M. Frenklach, D.W. Clary, W.C. Gardiner, Jr., S.E. Stein: “Detailed Kinetic Modeling of Soot Formation in Shock-Tube Pyrolysis of Acetylene”, in Twentieth Symposium (International) on Combustion ( The Combustion Institute, Pittsburgh 1985 ) p. 887
F.C. Stehling, J.D. Frazee, R.C. Anderson: “Mechanisms of Nucleation in Carbon Formation”, in Eighth Symposium (International) on Combustion ( Williams and Wilkins, Baltimore 1962 ) p. 774
J.D. Bittner, J.B. Howard: “Composition Profiles and Reaction Mech-anisms in a Near-Sooting Premixed Benzene/Oxygen/Argon Flame”, in Eighteenth Symposium (International) on Combustion ( The Combustion Institute, Pittsburgh 1981 ) p. 1105
M. Frenklach, S. Taki, R.A. Matula: Combust. Flame 49, 275 (1983)
M. Frenklach, S. Taki, M.B. Durgaprasad, R.A. Matula: Combust. Flame 54, 81 (1983)
J.A. Miller, R.J. Kee, C.K. Westbrook: Annu. Rev. Phys. Chem. 41, 345 (1990)
M. Frenklach, H. Wang: “Aromatics Growth Beyond the First Ring and the Nucleation of Soot Particles”, in Preprints of the 202nd ACS National Meeting (American Chemical Society, Washington, D.C. 1991 ) Vol. 36, No. 4, p. 1509
U. Alkemade, K.H. Homann: Z. Phys. Chem. N. F. 161, 19 (1989)
R.D. Kern, K. Xie: Prog. Energy Combust. Sci. 17, 191 (1991)
S.E. Stein, J.A. Walker, M.M. Suryan, A. Fahr: “A New Path to Benzene in Flames”, in Twenty-Third Symposium (International) on Combustion (The Combustion Institute Pittsburgh, 1991 ) p. 85
J.H. Bradley, K.O. West: J. Chem. Soc., Faraday Trans. 71, 967 (1975); C.E. Canosa-Mas, M. Ellis, H.M. Frey, R. Walsh: Int. J. Chem. Kin. 16, 1103 (1984)
S.D. Thomas, F. Communal, P.R. Westmoreland: “C3H3 Reaction Kinetics in Fuel-Rich Combustion”, in Preprints of the 202nd ACS National Meeting (American Chemical Society, Washington, D.C. 1991) Vol. 36, No. 4, p. 1448
M. Frenklach, D.W. Clary, W.C. Gardiner, S.E. Stein: “Effect of Fuel Strukture on Pathways to Soot”, in Twenty-First Symposium (International) on Combustion ( The Combustion Institute, Pittsburgh 1988 ) p. 1067
M. Frenklach, D.W. Clary, T. Yuan, W.C. Gardiner, Jr., S. E. Stein: Combust. Sci. Technol. 50, 79 (1986)
M. Frenklach, T. Yuan, T.M.K. Ramachandra: Energy Fuels 2, 462 (1988)
K.H. Homann: “Formation of Large Molecules, Particulates and Ions in Premixed Hydrocarbon Flames; Progress and Unresolved Questions”, in Twentieth Symposium (International) on Combustion ( The Combustion Institute, Pittsburgh 1985 ) p. 857
M. Frenklach, L.B. Ebert: J. Phys. Chem. 92, 561 (1988)
M. Frenklach: “On the Driving Force of PAH Production”, in Twenty-Second Symposium (International) on Combustion ( The Combustion Institute, Pittsburgh 1989 ) p. 1075
M. Frenklach, J. Warnatz: Combust. Sci. Technol. 51, 265 (1987)
M. Frenklach, W.C. Gardiner Jr.: J. Phys. Chem. 88, 6263 (1984)
M. Frenklach: Chem. Eng. Sci. 40, 1843 (1985)
M. Frenklach: “Modeling of Large Reaction Systems”, in Complex Chemical Reaction Systems: Mathematical Modelling and Simulation, ed. by J. Warnatz, W. Jäger ( Springer-Verlag, Berlin 1987 ) p. 2
M. Frenklach: “Reduction of Chemical Reaction Models”, in Numerical Approaches to Combustion Modeling, ed. by E.S. Or an and J. P. Boris ( American Institute of Aeronautics and Astronautics, Washington, D.C. 1991 ) p. 129
A. Fahr, S.E. Stein: “Reactions of Vinyl and Phenyl Radicals with Ethyne, Ethene and Benzene”, in Twenty-Second Symposium (International) on Combustion ( The Combustion Institute, Pittsburgh 1989 ) p. 885
J.H. Kiefer, L.J. Mizerka, M.R. Patel, H.C. Wei: J. Phys. Chem. 89, 2013 (1985)
S. Madronich, W. Felder: J. Phys. Chem. 89, 3556 (1985)
V.S. Rao, G.B. Skinner: J. Phys. Chem. 92, 2442 (1988)
C.Y. Lin, M.C. Lin: in Twentieth Fall Technical Meeting of the Eastern States of the Combustion Institute ( Gaithersburg, MD 1987 ), p. 7–1
R.G. Gilbert, S.C. Smith: Theory of Unimolecular and Recombination Reactions ( Blackwell, London 1990 )
M. Frenklach, S.J. Harris: J. Colloid Interface Sci. 118, 252 (1987)
S.J. Harris, I.M. Kennedy: Combust. Sci. Technol. 59, 443 (1988)
J.H. Miller: “The Kinetics of Polynuclear Aromatic Hydrocarbon Agglomeration in Flames”, in Twenty-Third Symposium (International) on Combustion ( The Combustion Institute, Pittsburgh 1991 ) p. 91
CRC Handbook of Chemistry and Physics, ed. by R.C. Weast, M.J. Astle (CRC Press, Boca Raton, Florida, 60th Edition) p. F-216
K.G. Neoh, J.B. Howard, A.F. Sarofim: “Soot Oxidation in Flames”, in Particulate Carbon: Formation During Combustion, ed. by D.C. Siegla, G.W. Smith ( Plenum, New York 1981 ) p. 261
H.C. van de Hülst: Light Scattering by Small Particles (Dover, New York 1981) Chap. 9; A. D’Alessio: “Laser Light Scattering and Fluorescence Diagnostics of Rich Flames Produced by Gaseous and Liquid Fuels”, in Particulate Carbon: Formation During Combustion, ed. by D.C. Siegla, G.W. Smith ( Plenum, New York 1981 ) p. 207
R.B. Penndorf: J. Optical Soc. Am. 52, 896 (1962)
G.B. Rybicki, A.P. Lightman: Radiative Processes in Astrophysics (J. Wi-ley, New York 1979) Chap. 1
M. Frenklach, H. Wang, M.J. Rabinowitz: Prog. Energy Combust. Sci. 18, 47 (1992)
H. Wang, M. Frenklach: “Modeling of PAH Profiles in Premixed Flames”, in Fall Technical Meeting of the Eastern States Section of the Combustion Institute ( Albany, New York, October 1989 ), p 12–1
R.J. Kee, J.F. Grcar, M.D. Smooke, J.A. Miller: Sandia Report No. SAND 85 - 8240, December 1985
W.H. Dalzell, A.F. Sarofim: J. Heat Transfer 91, 100 (1969)
U. Wieschnowsky, H. Bockhorn, F. Fetting: “Some New Observations Concerning the Mass Growth of Soot in Premixed Hydrocarbon-Oxygen Flames”, in Twenty-Second Symposium (International) on Combustion ( The Combustion Institute, Pittsburgh 1989 ) p. 343
A. Robinson, S.C. Graham: J. Aerosol Sci. 7, 26 (1976)
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1994 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Frenklach, M., Wang, H. (1994). Detailed Mechanism and Modeling of Soot Particle Formation. In: Bockhorn, H. (eds) Soot Formation in Combustion. Springer Series in Chemical Physics, vol 59. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-85167-4_10
Download citation
DOI: https://doi.org/10.1007/978-3-642-85167-4_10
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-85169-8
Online ISBN: 978-3-642-85167-4
eBook Packages: Springer Book Archive