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Comprehensive kinetic model for the low temperature oxidation of hydrocarbons
Author(s) -
Gaffuri Paolo,
Faravelli Tiziano,
Ranzi Eliseo,
Cernansky Nicholas P.,
Miller David,
d'Anna Andrea,
Ciajolo Anna
Publication year - 1997
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690430516
Subject(s) - chemistry , propane , kinetic energy , thermodynamics , heptane , jet (fluid) , continuous stirred tank reactor , temperature coefficient , mixing (physics) , flow (mathematics) , volumetric flow rate , reaction rate , mechanics , catalysis , materials science , organic chemistry , physics , quantum mechanics , composite material
The low‐temperature oxidation chemistry of linear and branched alkanes is discussed with the aim of unifying their complex behavior in various experimental systems using a single detailed kinetic model. New experimental data, obtained in a pressurized flow reactor, as well as in batch‐ and jet‐stirred reactors, are useful for a better definition of the region of cool flames and negative temperature coefficient (NTC) for pure hydrocarbons from propane up to isooctane. Thermochemical oscillations and the NTC region of the reaction rate of the low‐temperature oxidation of n‐heptane and isooctane in a jet‐stirred flow reactor are reproduced quite well by the model, not only in a qualitative way but in terms of the experimental frequencies and intensities of cool flames. Very good agreement is also observed for fuel conversion and intermediate‐species formation. Irrespective of the experimental system, the same critical reaction steps always control these phenomena. The results contribute to the definition of a limited set of fundamental kinetic parameters that should be easily extended to model heavier alkanes.