Chemical kinetic modeling of ethane oxidation at low and intermediate temperatures

Conference · Wed Mar 01 00:00:00 EST 1989

OSTI ID:6181573

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

A detailed chemical kinetic mechanism for ethene oxidation has been developed and used to model intermediate temperature oxidation chemistry. The model was used to simulate the reactions in a static reactor at temperatures of 696 K and 718 K, an equivalence ratio of 2.0, and a pressure of 600 torr. Modeling results at these conditions were compared with experimental species concentration data. The calculated concentrations of the major products ethene oxide and carbon monoxide are in very good agreement with the experimental data. The calculated maximum concentrations of formaldehyde and methanol are slightly low, but the shapes of the profiles follow closely to the experimental species histories. The calculated methane concentrations are in good agreement in the early stages of the reaction, but are overpredicted in the latter stages. The predicted carbon dioxide levels are low in the early stages of the reaction. The modeling calculations identified some of the key reaction steps at the present conditions. The addition of HO/sub 2/ and OH radicals to ethene and their subsequent reactions are responsible for the formation of the majority of the reaction intermediates. 34 refs., 3 figs.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• DOE Contract Number: W-7405-ENG-48; FG04-87AL44658
• OSTI ID: 6181573
• Report Number(s): UCRL-100693; CONF-890321-3; ON: DE89010245
• Resource Relation: Conference: Spring meeting of the Western States Section of The Combustion Institute, Pullman, WA, USA, 20 Mar 1989; Other Information: Portions of this document are illegible in microfiche products
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ETHANE
OXIDATION
ALKANES
CARBON DIOXIDE
CARBON MONOXIDE
CHEMICAL REACTION KINETICS
CHEMICAL REACTION YIELD
CONSUMPTION RATES
FUELS
HIGH TEMPERATURE
HYDROCARBONS
MATHEMATICAL MODELS
RADICALS
REACTION INTERMEDIATES
CARBON COMPOUNDS
CARBON OXIDES
CHALCOGENIDES
CHEMICAL REACTIONS
KINETICS
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
REACTION KINETICS
YIELDS
400201* - Chemical & Physicochemical Properties