Lawrence Livermore National Laboratory



A kinetic model for the simulation of the combustion properties of single alkylated aromatic species has been developed based on the toluene mechanism from Metcalfe et al. [1]. The Metcalfe mechanism is the result of an extensive literature review incorporating reaction pathways and rates from seminal works from many institutions (Princeton, KIT, UIC, Argonne, NIST, NJIT, CNRS …). The kinetic mechanism for ethyl, n-propyl and n-butyl-benzenes was developed following a hierarchal approach adopting similar reaction rate rules for all fuels, ensuring that the relative reactivity is predicted through a systematic approach which is less sensitive to choices of the rate constants. The alkyl-benzene mechanism has been validated by comparing computed results to experimental ignition delay times from shock tubes and rapid compression machines over a wide range of conditions [2-5]. Speciation measurement from flow reactors and stirred reactors were also used to validate the mechanism. Good agreement was obtained for these previous comparisons. The mechanism has been also used successfully to simulate burning velocities of all the four alkyl aromatics.

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Detailed mechanism

Reference for Mechanism

H. Nakamura, D. Darcy, M. Mehl, C.J. Tobin, W.K. Metcalfe, W.J. Pitz, C.K. Westbrook, H.J. Curran, Combustion and Flame 161 (2014) 49-64. http://dx.doi.org/10.1016/j.combustflame.2013.08.002

References

  1. W.K Metcalfe., S. Dooley, F.L Dryer., Energy and Fuels, 25 (2011) 4915–4936.
  2. D. Darcy, C.J. Tobin, K. Yasunaga, J. M. Simmie, J. Wurmel, W.K. Metcalfe, T. Niass, S.S. Ahmed, C.K. Westbrook, H.J. Curran, Combustion and Flame 159 (2012) 2219–2232.
  3. D. Darcy, M. Mehl, J.M. Simmie, J. Würmel, W.K. Metcalfe, C.K. Westbrook, W.J. Pitz, H.J. Curran, Proc. Combust. Inst. 34 (2013) 411–418.
  4. H. Nakamura, D. Darcy, M. Mehl, C.J. Tobin, W.K. Metcalfe, W.J. Pitz, C.K. Westbrook, H.J. Curran, Combustion and Flame 161 (2014) 49-64. http://dx.doi.org/10.1016/j.combustflame.2013.08.002
  5. D. Darcy, H. Nakamura, C.J. Tobin, M. Mehl, W.K. Metcalfe, W.J. Pitz, C.K. Westbrook, H.J. Curran, Combustion and Flame 161 (2014) 65-74.