This content is not included in your SAE MOBILUS subscription, or you are not logged in.

Evaluation and Development of Chemical Kinetic Mechanism Reduction Scheme for Biodiesel and Diesel Fuel Surrogates

Journal Article
ISSN: 1946-3952, e-ISSN: 1946-3960
Published October 14, 2013 by SAE International in United States
Evaluation and Development of Chemical Kinetic Mechanism Reduction Scheme for Biodiesel and Diesel Fuel Surrogates
Citation: Poon, H., Ng, H., Gan, S., Pang, K. et al., "Evaluation and Development of Chemical Kinetic Mechanism Reduction Scheme for Biodiesel and Diesel Fuel Surrogates," SAE Int. J. Fuels Lubr. 6(3):729-744, 2013,
Language: English


  1. Shafiee, S. and Topal, E., “When will fossil fuel reserves be diminished?” Energy Policy, 37(1):181-189, 2009.
  2. Lior, N., “Energy resources and use the present situation and possible paths to the future,” Energy, 2008.
  3. Lu, T. and Law, C.K., “A directed relation graph method for mechanism reduction,” Proceedings of the Combustion Institute, 30(1):1333-1341, 2005.
  4. Lu, T. and Law, C.K., “Linear time reduction of large kinetic mechanisms with directed relation graph: n-heptane and iso-octane,” Combustion and flame, 144:24-36, 2006.
  5. Zheng, X.L., Lu, T. and Law, C.K., “Experimental counterflow ignitions temperature and reaction mechanisms of 1,3-butadiene,” Proceedings of the Combustion Institute, 31:367-375, 2007.
  6. Sankaran, R., Hawkes, E.R., Chen, J.H., Lu, T. et al., “Structure of a spatially developing turbulent lean methane-air Bunsen flame,” Proceedings of the Combustion Institute, 31(1):1291-1298, 2007.
  7. Pepiot, P. and Pitsch, H., “Systematic reduction of large chemical mechanisms,” Paper presented at the 4th joint meeting of the U.S. Sections of the Combustion Institute, 2005.
  8. Niemeyer, K.E., Sung, C. and Raju, M.P., “Skeletal mechanism generation for surrogate fuels using directed relation graph with error propagation and sensitivity analysis,” Combustion and flame, 157(9):1760-1770, 2010.
  9. Raju, M.P., Sung, C. and Kundu, K., “Integrating sensitivity analysis into directed relation graph with error propagation for effective chemical mechanism reduction,” 2007.
  10. Zsély, I.G., Nagy, T., Simmie, J.M. and Curran, H.J., “Reduction of a detailed kinetic model for the ignition of natural gas mixtures at gas turbine conditions,” 2009.
  11. Turányi, T., “Reduction of large reaction mechanisms,” New J. Chem., 14:795-803, 1990.
  12. Tomlin, A.S., Pilling, M.J., Turányi, T., Merkin, J.H. and Brindley, J., “Mechanism reduction for the oscillatory oxidation of hydrogen: sensitivity and quasi-steady-state analyses,” Combustion and flame, 91:107-130, 1992.
  13. Tomlin, A.S., Turányi, T. and Pilling, M.J., “Mathematical tools for the construction, investigation and reduction of combustion mechanisms in: ‘Low temperature combustion and autoignition’,” Comprehensive chemical kinetics, 35:293-437, 1997.
  14. Pepiot, P. and Pitsch, H., “An automatic chemical lumping method for the reduction of large chemical kinetic mechanisms,” Combustion theory and modeling, 12(6):1089-1108, 2008.
  15. Ahmed, S.S., Mauß, F., Moréac, G. and Zeuch, T., “A comprehensive and compact n-heptane oxidation model derived using chemical lumping,” Advanced article, 2007, doi:10.1039/b614712g.
  16. Lu, T. and Law, C.K., “Strategies for mechanism reduction for large hydrocarbons: n-heptane,” Combustion and flame, 154:153-163, 2008.
  17. Brakora, J., Ra, Y., and Reitz, R., “Combustion Model for Biodiesel-Fueled Engine Simulations using Realistic Chemistry and Physical Properties,” SAE Int. J. Engines 4(1):931-947, 2011, doi:10.4271/2011-01-0831.
  18. Herbinet, O., Pitz, W.J. and Westbrook, C.K., “Detailed chemical kinetic mechanism for the oxidation of biodiesel fuels blend surrogate,” Combustion and flame, 157(5):893-908, 2010.
  19. Curran, H.J., Gaffuri, P., Pitz, W.J. and Westbrook, C.K., “A comprehensive modeling study of n-heptane oxidation,” Combustion and Flame, 114(1-2):149-177, 1998.
  20. Curran, H.J., Gaffuri, P., Pitz, W.J. and Westbrook, C.K., “A comprehensive modeling study of iso-octane oxidation,” Combustion and Flame, 129(3):253-280, 2002.
  21. Niemeyer, K.E. and Sung, C., “DRGEP-based mechanism reduction strategies: graph searching algorithms and skeletal primary reference fuel mechanisms,” Paper presented at the 49th AIAA Aerospace Sciences Meeting including the New Horizons Forum and Aerospace Exposition, 2011.
  22. Liang, L., Stevens, J. and Farrell, J. T., “A dynamic adaptive chemistry scheme for reactive flow computations,” Proceedings of the Combustion Institute, 32(1):527:534, 2009.
  23. Liang, L., Stevens, J.G., Raman, S. and Farrell, J.T., “The use of dynamic adaptive chemistry in combustion simulation of gasoline surrogate fuels,” Combustion and flame, 156(7):1493-1502, 2009.
  24. Shi, Y., Liang, L., Ge, H.W. and Reitz, R.D., “Acceleration of the chemistry solver for modeling DI engine combustion using dynamic adaptive chemistry (DAC) schemes,” Combustion theory and modeling, 14(1):69:89, 2010.
  25. Shi, Y., Ge, H.W., Brakora, J.L., and Reitz, R.D., “Automatic Chemistry Mechanism Reduction of Hydrocarbon Fuels for HCCI Engines Based on DRGEP and PCA Methods with Error Control,” Energy and Fuels, 24:1646-1654, 2010.
  26. Cormen, T.H., Leiserson, C.E., Rivest, R.L. and Stein, C., Introduction to Algorithms, 2nd ed. Cambridge, MA: MIT Press, 2001.
  27. Dijkstra, E.W., “A note on two problems in connexion with graphs,” Numerical mathematics, 1:269-271, 1959.
  28. Westbrook, C.K., Pitz, W.J., Herbinet, O., Curran, H.J. et al., “A Comprehensive Detailed Chemical Kinetic Reaction Mechanism for Combustion of n-Alkane Hydrocarbons from n-Octane to n-Hexadecane,” Combustion and flame, 156(1):181-199, 2009.
  29. Farrell, J., Cernansky, N., Dryer, F., Law, C. et al., “Development of an Experimental Database and Kinetic Models for Surrogate Diesel Fuels,” SAE Technical Paper 2007-01-0201, 2007, doi:10.4271/2007-01-0201.
  30. Chaos, M., Kazakov, A., Zhao, Z. and Dryer, F.L., “Model development and reduction methods for high-temperature large alkane molecule kinetics,” Paper presented at 31st International Symposium on Combustion, 2006.
  31. Combustion Vessel Geometry: 2009 to Present, “Cross-optical, cube-shaped vessel,” Engine Combustion Network, (accessed May 10, 2012).
  32. Liu, A.B. and Reitz, R.D., “Mechanism of air-assisted liquid atomization,” 3:55-75, 1993.
  33. Beale, J.C. and Reitz, R.D., “Modeling spray atomization with the Kelvin-Helmholtz/ Rayleigh-Taylor hybrid model,” Atomization and sprays, 9:623-650, 1999.
  34. Reitz, R.D., “Mechanisms of atomization processes in high-pressure vaporizing sprays,” Atomization and spray technology, 3:309-337, 1987.
  35. Launder, B.E. and Spalding, D.B., Lectures in mathematical models of turbulence, London, England: Academic Press, 1972.
  36. Kook, S. and Pickett, L., “Soot Volume Fraction and Morphology of Conventional, Fischer-Tropsch, Coal-Derived, and Surrogate Fuel at Diesel Conditions,” SAE Int. J. Fuels Lubr. 5(2):647-664, 2012, doi:10.4271/2012-01-0678.
  37. Guthrie, J., Fowler, P. and Sabourin, R., “Gasoline and diesel fuel survey,” 2003.
  38. Grumman, N., “Diesel fuel oils, 2003,” Report NGMS-232 PPS, 2004.
  39. Dagaut, P., Gaϊl, S. and Sahasrabudhe, M., “Rapeseed oil methyl ester oxidation over extended ranges of pressure, temperature, and equivalence ratio: experimental and modeling kinetic study,” Proceedings of the Combustion Institute, 31(2): 2955-2961, 2007.
  40. Dagaut, P. and Gaϊl, S., “Chemical kinetic study of the effect of a biofuel additive on Jet-A1 combustion,” Journal of Physical Chemistry A, 111(19):3992-4000, 2007.

Cited By