Prediction of Kinetic Parameters for Hydrogen Abstraction Reactions
- 1 December 1993
- journal article
- research article
- Published by Taylor & Francis in Combustion Science and Technology
- Vol. 95 (1-6) , 1-50
- https://doi.org/10.1080/00102209408935325
Abstract
Abstrad–This paper deals with an effective method for the prediction of kinetic parameters of H-abstraction reactions from hydrocarbon species. The prediction of the reactivity of complex molecules is obtained starting from a large set of well defined experimental rate values for small radicals and molecules as a basis. making use of proper analogy rules and a limited number of reference kinetic parameters. This empirical method allows generalization and extension of previous work. Most of the predicted values agree reasonably well with literature rate constants, when available. These values can be useful when modeling large kinetic schemes with thousands of reactions (like pyrolysis. oxidation and chlorination of higher hydrocarbons), where rather than defining the real values for all the kinetic parameters, it is more important to properly define the relative importance of different reaction channels.Keywords
This publication has 39 references indexed in Scilit:
- Chemical Kinetic Data Base for Combustion Chemistry. Part 3: PropaneJournal of Physical and Chemical Reference Data, 1988
- Chemical Kinetic Data Base for Combustion Chemistry. Part 2. MethanolJournal of Physical and Chemical Reference Data, 1987
- Spontaneous ignition of methane: Measurement and chemical modelSymposium (International) on Combustion, 1985
- Kinetics of the reaction of oh radicals with a series of branched alkanes at 297 ± 2 KInternational Journal of Chemical Kinetics, 1984
- Experimental study and numerical modeling of high temperature oxidation of propane and n-butaneSymposium (International) on Combustion, 1981
- Evaluation of the rate coefficients and arrhenius parameters of hydrogen atom transfer reactions. I. The methodInternational Journal of Chemical Kinetics, 1980
- Rate constants for reactions of HO2 radicals with alkanes, aldehydes, and related compoundsSymposium (International) on Combustion, 1979
- Activation energies from bond energies. A modificationJournal of the American Chemical Society, 1977
- Activation Energies from Bond Energies. I. Hydrogen Transfer ReactionsJournal of the American Chemical Society, 1963
- Thermal Decomposition of Hydrocarbons, Resonance Stabilization and Isomerization of Free Radicals1Journal of the American Chemical Society, 1943