Lawrence Livermore National Laboratory



A detailed chemical kinetic mechanism has been developed and validated using experimental data from shock tubes, a rapid compression machine (RCM) and a jet stirred reactor (JSR). Results of the chemical kinetic model were also compared with species profiles of radicals and stable intermediates measured using molecular beam mass spectrometry in a low-pressure premixed flat flame. Also results using the model were compared to measurements of premixed laminar flame speeds. Over the series of experiments investigated, the initial pressure ranged from 40 mbar to 80 atm, the temperature from 720K to 1700K, and the equivalence ratios from 0.6 to 1.7. The mechanism performs well at both low and high temperatures and over a broad pressure range important for internal combustion engines.

Specifically, the mechanism was validated over the following conditions:

For all butanol isomers:

  1. Shock tube:
    1.5 & 43 atm, φ=1, 1250-1700K
  2. RCM:
    15 atm, φ=0.5,1,2, 750-880K
  3. JSR:
    10 atm, φ=1, 765-1160K
  4. Laminar flame speeds:
    1 atm, 343K, 0.6<φ<1.6
  5. Low pressure flame
    40mbar, 300K, φ=1.7

For 1-butanol only:

  • Shock tube:
    10-80 atm, φ=1, 770-1250K

Download files (CHEMKIN format):

Reference for Mechanism

S. M. Sarathy, S. Vranckx, K. Yasunaga, M. Mehl, P. Oßwald, W. K. Metcalfe, C. K. Westbrook, W. J. Pitz, K. Kohse-Höinghaus, R. X. Fernandes and H. J. Curran, "A comprehensive chemical kinetic combustion model for the four butanol isomers," Combust. Flame 159 (6) (2012) 2028–2055. http://dx.doi.org/10.1016/j.combustflame.2011.12.017