Chemical kinetic modeling of high pressure propane oxidation and comparison to experimental results. Revision 1

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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. Experimental conditions range from 10--15 atm, 650--800 K, and a residence time of 198 ms for propane-air mixtures at an equivalence ratio of 0.4. The experimental results clearly indicate a negative temperature coefficient (NTC) behavior. The chemistry describing this phenomena is 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 ... continued below

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20 p.

Creation Information

Koert, D.N.; Pitz, W.J.; Bozzelli, J.W. & Cernansky, N.P. February 1, 1996.

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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. Experimental conditions range from 10--15 atm, 650--800 K, and a residence time of 198 ms for propane-air mixtures at an equivalence ratio of 0.4. The experimental results clearly indicate a negative temperature coefficient (NTC) behavior. The chemistry describing this phenomena is 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 (radicals) 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. Sensitivity analysis identified the key reaction steps that control the rate of oxidation in the NTC region. The model reasonably simulates the profiles for many of the major and minor species observed in the experiments.

Physical Description

20 p.

Notes

OSTI as DE96008393

Source

  • 26. international symposium on combustion, Naples (Italy), 28 Jul - 2 Aug 1996

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  • Other: DE96008393
  • Report No.: UCRL-JC--122274-Rev.1
  • Report No.: CONF-960772--17
  • Grant Number: W-7405-ENG-48
  • DOI: 10.2172/244540 | External Link
  • Office of Scientific & Technical Information Report Number: 244540
  • Archival Resource Key: ark:/67531/metadc664121

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Creation Date

  • February 1, 1996

Added to The UNT Digital Library

  • June 29, 2015, 9:42 p.m.

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  • Aug. 23, 2016, 2:55 p.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. Revision 1, report, February 1, 1996; California. (digital.library.unt.edu/ark:/67531/metadc664121/: accessed October 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.