Propene oxidation at low and intermediate temperatures

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

doi:10.1016/0010-2180(89)90034-5

Title: Propene oxidation at low and intermediate temperatures

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Abstract

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 responsiblemore »« less

Authors:

Wilk, R D; Cernansky, N P ^[1]; Pitz, W J; Westbrook, C K ^[2]

Drexel Univ., Philadelphia, PA (USA). Dept. of Mechanical Engineering
Lawrence Livermore National Lab., CA (USA)

Publication Date:: Tue Aug 01 00:00:00 EDT 1989

OSTI Identifier:: 5567660

Resource Type:: Journal Article

Journal Name:: Combustion and Flame; (USA)

Additional Journal Information:: Journal Volume: 77:2; Journal ID: ISSN 0010-2180

Country of Publication:: United States

Language:: English

Subject:: 02 PETROLEUM; 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

Citation Formats


                    Wilk, R D, Cernansky, N P, Pitz, W J, and Westbrook, C K. Propene oxidation at low and intermediate temperatures.  United States: N. p., 1989. 
        Web.  doi:10.1016/0010-2180(89)90034-5.

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                    Wilk, R D, Cernansky, N P, Pitz, W J, & Westbrook, C K. Propene oxidation at low and intermediate temperatures.  United States.  https://doi.org/10.1016/0010-2180(89)90034-5

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                    Wilk, R D, Cernansky, N P, Pitz, W J, and Westbrook, C K. 1989.  
        "Propene oxidation at low and intermediate temperatures".  United States.  https://doi.org/10.1016/0010-2180(89)90034-5.

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@article{osti_5567660,

  title        = {Propene oxidation at low and intermediate temperatures},

  author       = {Wilk, R D and Cernansky, N P and Pitz, W J and Westbrook, C K},

  abstractNote = {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/.},

  doi          = {10.1016/0010-2180(89)90034-5},

  url          = {https://www.osti.gov/biblio/5567660},
  journal      = {Combustion and Flame; (USA)},

  issn         = {0010-2180},

  number       = ,

  volume       = 77:2,

  place        = {United States},

  year         = {Tue Aug 01 00:00:00 EDT 1989},

  month        = {Tue Aug 01 00:00:00 EDT 1989}

}

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