Chemical kinetic modeling of high pressure propane oxidation and comparison to experimental results

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A pressure dependent kinetic mechanism for propane oxidation is developed and compared to experimental data from a high pressure flow reactor. The experiment conditions range from 10--15 atm, 650--800 K, and were performed at a residence time of 200 {micro}s for propane-air mixtures at an equivalence ratio of 0.4. The experimental results include data on negative temperature coefficient (NTC) behavior, where the chemistry describing this phenomena is considered critical in understanding automotive engine knock and cool flame oscillations. Results of the numerical model are compared to a spectrum of stable species profiles sampled from the flow reactor. Rate constants and ... continued below

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13 p.

Creation Information

Koert, D.N.; Pitz, W.J.; Bozzelli, J.W. & Cernansky, N.P. November 8, 1995.

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  • Koert, D.N. Wichita State Univ., KS (United States). Mechanical Engineering Dept.
  • Pitz, W.J. Lawrence Livermore National Lab., CA (United States)
  • Bozzelli, J.W. New Jersey Inst. of Tech., Newark, NJ (United States). Chemistry and Chemical Engineering Dept.
  • Cernansky, N.P. Drexel Univ., Philadelphia, PA (United States). Dept. of Mechanical Engineering and Mechanics

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Description

A pressure dependent kinetic mechanism for propane oxidation is developed and compared to experimental data from a high pressure flow reactor. The experiment conditions range from 10--15 atm, 650--800 K, and were performed at a residence time of 200 {micro}s for propane-air mixtures at an equivalence ratio of 0.4. The experimental results include data on negative temperature coefficient (NTC) behavior, where the chemistry describing this phenomena is considered critical in understanding automotive engine knock and cool flame oscillations. Results of the numerical model are compared to a spectrum of stable species profiles sampled from the flow reactor. Rate constants and product channels for the reaction of propyl radicals, hydroperoxy-propyl radicals and important isomers with O{sub 2} were estimated using thermodynamic properties, with multifrequency quantum Kassel Theory for k(E) coupled with modified strong collision analysis for fall-off. Results of the chemical kinetic model show an NTC region over nearly the same temperature regime as observed in the experiments. The model simulates properly the production of many of the major and minor species observed in the experiments. Numerical simulations show many of the key reactions involving propylperoxy radicals are in partial equilibrium at 10--15 atm. This indicates that their relative concentrations are controlled by a combination of thermochemistry and rate of minor reaction channels (bleed reactions) rather than primary reaction rates. This suggests that thermodynamic parameters of the oxygenated species, which govern equilibrium concentrations, are important. The modeling results show propyl radical and hydroperoxy-propyl radicals reaction with O{sub 2} proceeds, primarily, through thermalized adducts, not chemically activated channels.

Physical Description

13 p.

Notes

OSTI as DE96004601

Source

  • Fall meeting of the Western States Section of the Combustion Institute, Stanford, CA (United States), 30-31 Oct 1995

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  • Other: DE96004601
  • Report No.: UCRL-JC--122274
  • Report No.: CONF-9510145--8
  • Grant Number: W-7405-ENG-48
  • DOI: 10.2172/179187 | External Link
  • Office of Scientific & Technical Information Report Number: 179187
  • Archival Resource Key: ark:/67531/metadc666897

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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Creation Date

  • November 8, 1995

Added to The UNT Digital Library

  • June 29, 2015, 9:42 p.m.

Description Last Updated

  • June 23, 2016, 11:51 a.m.

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Koert, D.N.; Pitz, W.J.; Bozzelli, J.W. & Cernansky, N.P. Chemical kinetic modeling of high pressure propane oxidation and comparison to experimental results, report, November 8, 1995; California. (digital.library.unt.edu/ark:/67531/metadc666897/: accessed December 18, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.