Chemical kinetic modeling of propene oxidation at low and intermediate temperatures

Conference · Mon Jan 13 00:00:00 EST 1986

OSTI ID:5584758

Wilk, R D; Cernansky, N P; Pitz, W J; Westbrook, C K

A detailed chemical kinetic mechanism for propene oxidation is developed and used to model reactions in a static reactor at temperatures of 590 to 740/sup 0/K, equivalence ratios of 0.8 to 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 measured experimentally in a static reactor by Wilk, Cernansky, and Cohen. The detailed model predicted a temperature region of approximately constant induction period which corresponded very closely to the region of negative temperature coefficient behavior found in the experiment. Overall, the calculated concentrations of acetaldehyde, ethene, and methane were somewhat low compared to the experimental measurements, and the calculated concentrations of formaldehyde and methanol were high. The characteristic s-shape of the fuel concentration history was well predicted. The importance of OH+C/sub 3/H/sub 6/ and related rections in determining product distributions and the importance of consumption reactions for allyl radicals was demonstrated by the modeling calculations. 18 refs., 4 figs., 1 tab.

• Research Organization: Drexel Univ., Philadelphia, PA (USA). Dept. of Mechanical Engineering and Mechanics; Lawrence Livermore National Lab., CA (USA)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 5584758
• Report Number(s): UCRL-93997; CONF-860804-4; ON: DE86006299
• Resource Relation: Conference: 21. international symposium on combustion, Munich, F.R. Germany, 3 Aug 1986
• Country of Publication: United States
• Language: English

Related Subjects

10 SYNTHETIC FUELS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
33 ADVANCED PROPULSION SYSTEMS
PROPYLENE
COMBUSTION KINETICS
OXIDATION
HIGH TEMPERATURE
INTERNAL COMBUSTION ENGINES
KNOCK CONTROL
MATHEMATICAL MODELS
MEDIUM PRESSURE
REACTION INTERMEDIATES
ALKENES
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
CONTROL
ENGINES
HEAT ENGINES
HYDROCARBONS
KINETICS
ORGANIC COMPOUNDS
REACTION KINETICS
090110* - Hydrocarbon Fuels- Properties- (1979-1989)
400800 - Combustion
Pyrolysis
& High-Temperature Chemistry
330100 - Internal Combustion Engines