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 325 elementary reactions. Temperatures studied range from 1068 K to 1253 K, and the pressure is atmospheric. The major reaction paths consuming n-pentane are H-atom abstraction by OH radicals, followed by H-atom abstraction by H and O atoms and the unimolecular decomposition to produce ethyl and n-propyl radicals. Logically distinguishable H atoms 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 1200 K. However, at higher temperatures, the computed oxidation of the n-pentane is substantially more rapid than measured. In the experiments, n-pentane oxidation does not become so rapid as to cause a clear breakdown in reactor homogeneity until the temperature exceeds 1260 K. Explanations for this difference are discussed. 36 refs., 2 figs., 1 tab.
- Research Organization:
- Lawrence Livermore National Lab., CA (USA); Washington Univ., Seattle (USA)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 6715539
- Report Number(s):
- UCRL-96163; CONF-870484-1; ON: DE87006377
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201* -- Chemical & Physicochemical Properties
400800 -- Combustion
Pyrolysis
& High-Temperature Chemistry
ALKANES
ALKYL RADICALS
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
CHEMICAL REACTORS
DATA
ETHYL RADICALS
EXPERIMENTAL DATA
HYDROCARBONS
HYDROXYL RADICALS
INFORMATION
KINETICS
MATHEMATICAL MODELS
NUMERICAL DATA
ORGANIC COMPOUNDS
OXIDATION
PENTANE
PENTYL RADICALS
PROPYL RADICALS
RADICALS
REACTION INTERMEDIATES
REACTION KINETICS
VERY HIGH TEMPERATURE