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Refinement of Reduced Chemical Mechanisms for the Modeling of the Rapid Compression Combustion of Heptane and Octane

[+] Author Affiliations
Donald Goldthwaite, Mohamad Metghalchi

Northeastern University

James C. Keck

Massachusetts Institute of Technology

Paper No. IMECE2005-81368, pp. 295-299; 5 pages
  • ASME 2005 International Mechanical Engineering Congress and Exposition
  • Energy Conversion and Resources
  • Orlando, Florida, USA, November 5 – 11, 2005
  • Conference Sponsors: Power Division
  • ISBN: 0-7918-4218-5 | eISBN: 0-7918-3769-6
  • Copyright © 2005 by ASME


Reduced chemical mechanisms for heptane and octane, originally developed by Keck and Hu, have been shown to give excellent agreement with experimental ignition delay times obtained using a rapid compression machine. These mechanisms consist of 20 species and 41 reactions with 10 reactions detailing the initial breakdown sequence of the alkane, 2 global reactions leading to the formation of end products, and the remaining reactions specifying the path to equilibrium products. Until recently, the success of these mechanisms in matching experimental data rested in large part on the fine tuning of forward rates, and the inclusion of specified reverse rates. For a given reaction, the calculation of the reverse rate from the forward rate and the equilibrium constant—detailed balancing—is the technically correct approach, and the focus of this work was the elimination of the specified reverse rates in favor of this approach. Elimination of the specified reverse rates was found to depend on the accuracy of the thermodynamic property data generated with NASA style polynomial coefficients. Both mechanisms are now able to match experimental data generated with the M.I.T. rapid compression machine with impressive agreement, by employing detailed balancing for the calculation of reverse rates. Current computation techniques include the Detailed and Rate Controlled Constrained Equilibrium methods. However, at the present time, only the detailed method includes the algorithm to model the rapid compression sequence. Work to incorporate the algorithm into the RCCE computation is now underway.

Copyright © 2005 by ASME



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