Lawrence Livermore National Laboratory

A detailed chemical kinetic mechanism has been developed and validated using experimental data from a shock tubes, stirred reactor, and a rapid compression machine. Results of the chemical kinetic model were also compared with experimental flame speeds from a premixed counterflow apparatus, and ignition, extinction, and speciation data from a non-premixed counterflow apparatus. Over the series of experiments investigated, the initial pressure ranged from 1 to 20 atm, the temperature from 530K to 1300K, and the equivalence ratios from 0.5 to 2.0. The mechanism performs well at both low and high temperatures and over a broad pressure range important for internal combustion engines.

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References for mechanism:

S. M. Sarathy, C. K. Westbrook, M. Mehl, W. J. Pitz, C. Togbe, P. Dagaut, H. Wang, M. A. Oehlschlaeger, U. Niemann, K. Seshadri, P. S. Veloo, C. Ji, F. N. Egolfopoulos and T. Lu, "Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20," Combust. Flame (2011). LLNL-JRNL- 474853.

S. M. Sarathy, C. Yeung, C. K. Westbrook, W. J. Pitz, M. Mehl, M.J. Thomson, " An experimental and kinetic modeling study of n-octane and 2-methylheptane in an opposed-flow diffusion flame," Combust. Flame (2011) Vol. 158, Issue 7, pg. 1277-1287 LLNL-JRNL-453431.