Detailed chemical kinetic reaction mechanism for oxidation of n-octane and iso-octane
The development of detailed chemical kinetic reaction mechanisms for oxidation of n-octane and iso-octane is described, with emphasis on the factors which are specific to many large hydrocarbon fuel molecules. Elements which are of particular importance are found to include site-specific abstraction of H atoms, radical isomerization of alkyl radicals by internal H atom abstraction, and rapid ..beta..-scission of the alkyl radicals. These features, combined with distinctions in the types of intermediate olefin species produced, are used to explain the significant differences in the rate of oxidation between n-octane and iso-octane. Experimental results from the turbulent flow reactor and low pressure laminar flames, using both n-octane and iso-octane as fuels, are used to test the reaction mechanisms and indicate those parts of the total mechanisms which are in greatest need of further development and refinement. It is found that the submechanisms for consumption of the C/sub 2/ - C/sub 4/ olefins need further attention, particularly the identification of the major product species distributions and their temperature dependence for reactions of these olefins and radicals including O and OH. 24 refs., 3 figs., 4 tabs.
- Research Organization:
- Lawrence Livermore National Lab., CA (USA); Princeton Univ., NJ (USA). Dept. of Mechanical and Aerospace Engineering
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 5952041
- Report Number(s):
- UCRL-94449; CONF-8604144-2; ON: DE86009391
- Resource Relation:
- Conference: Spring meeting of the Western States Section of the Combustion Institute, Alberta, Canada, 28 Apr 1986; Other Information: Portions of this document are illegible in microfiche products
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
02 PETROLEUM
OCTANE
COMBUSTION
ACTIVATION ENERGY
COMBUSTION KINETICS
EXPERIMENTAL DATA
KNOCK CONTROL
MATHEMATICAL MODELS
REACTION INTERMEDIATES
ALKANES
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
CONTROL
DATA
ENERGY
HYDROCARBONS
INFORMATION
KINETICS
NUMERICAL DATA
ORGANIC COMPOUNDS
OXIDATION
REACTION KINETICS
THERMOCHEMICAL PROCESSES
400800* - Combustion
Pyrolysis
& High-Temperature Chemistry
025000 - Petroleum- Combustion