Propene oxidation at low and intermediate temperatures
- Drexel Univ., Philadelphia, PA (USA). Dept. of Mechanical Engineering
- Lawrence Livermore National Lab., CA (USA)
A detailed chemical kinetic mechanism for propene oxidation is developed and used to model reactions in a static reactor at temperatures of 530-740 {Kappa}, 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 and acetaldehyde agreed well with those measured. The calculated concentrations of ethene are low compared to the experimental measurements, and the calculated concentrations of the formaldehyde are high. Agreement for concentrations of carbon dioxide, methane, methanol, acrolein, and propene oxide 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 HO/sub 2/ and CH/sub 3/O/sub 2/.
- OSTI ID:
- 5567660
- Journal Information:
- Combustion and Flame; (USA), Vol. 77:2; ISSN 0010-2180
- Country of Publication:
- United States
- Language:
- English
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Propene oxidation at low and intermediate temperatures: A detailed chemical kinetic study
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Related Subjects
54 ENVIRONMENTAL SCIENCES
33 ADVANCED PROPULSION SYSTEMS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
AUTOMOTIVE FUELS
COMBUSTION KINETICS
HYDROCARBONS
OXIDATION
ACETALDEHYDE
CALCULATION METHODS
CARBON DIOXIDE
CARBON MONOXIDE
CHEMICAL REACTORS
COMBUSTION PRODUCTS
FORMALDEHYDE
LOW TEMPERATURE
METHANE
METHANOL
MIXTURES
ALCOHOLS
ALDEHYDES
ALKANES
CARBON COMPOUNDS
CARBON OXIDES
CHALCOGENIDES
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
DISPERSIONS
FUELS
HYDROXY COMPOUNDS
KINETICS
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
REACTION KINETICS
025000* - Petroleum- Combustion
500200 - Environment
Atmospheric- Chemicals Monitoring & Transport- (-1989)
330700 - Advanced Propulsion Systems- Emission Control
400800 - Combustion
Pyrolysis
& High-Temperature Chemistry