A kinetic modeling study of n-pentane oxidation in a well-stirred reactor
Oxidation of n-pentane in a well-stirred reactor is examined, using a numerical model and a detailed chemical kinetic reaction mechanism, including 53 chemical species and 326 elementary reactions. Temperatures studied range from 1068K to 1253K, and the pressure is atmospheric. The major reaction paths consuming n-pentane are H-atom abstraction by OH radicals, followed in importance by H-atom abstraction by H and O atoms and the unimolecular decomposition to produce ethyl and n-propyl radicals. Logically distinguishable H atom sites in n-pentane are treated separately, and decomposition of the three different types of pentyl radicals via BETA-scission is found to dominate over isomerization through internal H atom transfer or reaction with molecular oxygen. Computed and measured results for chemical species concentrations show substantial agreement at temperatures below 1200K. However, at higher temperatures, the computed oxidation of the n-pentane is more rapid than measured. In the experiments, n-pentane oxidation does not become so rapid as to cause a clear breakdown is reactor homogeneity until the temperature exceeds 1260K. Modifications in some of the elementary reaction rate constants were found to produce much better agreement between computed and measured results in the temperature range from 1200 to 1260K. Explanations for this behavior are discussed, using a detailed sensitivity analysis of the computational model results.
- Research Organization:
- Lawrence Livermore National Lab., Livermore, CA (US)
- OSTI ID:
- 7200345
- Journal Information:
- Combust. Flame; (United States), Vol. 72:1
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
PENTANE
COMBUSTION KINETICS
OXIDATION
ATMOSPHERIC PRESSURE
ETHYL RADICALS
MATHEMATICAL MODELS
PROPYL RADICALS
VERY HIGH TEMPERATURE
ALKANES
ALKYL RADICALS
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
HYDROCARBONS
KINETICS
ORGANIC COMPOUNDS
RADICALS
REACTION KINETICS
400201* - Chemical & Physicochemical Properties
400800 - Combustion
Pyrolysis
& High-Temperature Chemistry