Propene oxidation at low and intermediate temperatures: A detailed chemical kinetic study
A detailed chemical kinetic mechanism for propene oxidation is developed and used to model reactions in a static reactor at temperatures of 575-715 K, equivalence ratios of 0.8 - 2.0, and a pressure of 600 torr. Modeling of hydrocarbon oxidation in this temperature range is important for the validation of detailed models to be used for performing calculations related to automotive engine knock. The model predicted induction periods and species concentrations for all the species and all conditions measured experimentally in the static reactor. Overall, the calculated concentrations of carbon monoxide, acetaldehyde, acrolein, and propene oxide agreed well with those measured. The calculated concentrations of ethene are low compared to the experimental measurements, and the calculated concentrations of formaldehyde are high. Agreement for concentrations of carbon dioxide, methane, and methanol is mixed. The characteristic s-shape of the fuel concentration history is well predicted. Modeling calculations identified some of the key reaction steps at the present conditions. Addition of OH to propene and H atom abstraction by OH from propene are important steps in determining the subsequent distributions of intermediate products, such as acetaldehyde, acrolein and formaldehyde. Allyl radicals are very abundant in propene oxidation, and the primary steps found to be responsible for their consumption are reaction with CH/sub 3/O/sub 2/ and HO/sub 2/.
- OSTI ID:
- 5171867
- Report Number(s):
- CONF-870484-
- Resource Relation:
- Conference: Western States Section of the Combustion Institute spring meeting, Provo, UT, USA, 6 Apr 1987; Other Information: Technical Paper WSS/CI 87-42
- Country of Publication:
- United States
- Language:
- English
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Propene oxidation at low and intermediate temperatures
Chemical kinetic modeling of propene oxidation at low and intermediate temperatures
Related Subjects
33 ADVANCED PROPULSION SYSTEMS
PROPYLENE
COMBUSTION KINETICS
OXIDATION
ACETALDEHYDE
ACROLEIN
ANTIKNOCK RATINGS
AUTOMOTIVE FUELS
CARBON DIOXIDE
CARBON MONOXIDE
COMBUSTION PRODUCTS
FORMALDEHYDE
INTERNAL COMBUSTION ENGINES
MATHEMATICAL MODELS
MEASURING METHODS
METHANE
METHANOL
OXIDES
ALCOHOLS
ALDEHYDES
ALKANES
ALKENES
CARBON COMPOUNDS
CARBON OXIDES
CHALCOGENIDES
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
ENGINES
FUELS
HEAT ENGINES
HYDROCARBONS
HYDROXY COMPOUNDS
KINETICS
ORGANIC COMPOUNDS
OXYGEN COMPOUNDS
REACTION KINETICS
025000* - Petroleum- Combustion
330100 - Internal Combustion Engines