This detailed chemical kinetic model was initially developed by Blanquart et al.
[1-3]. Over the years, series of modifications have been made to
improve its predictive capabilities [4-5]. It now contains 174 species
and 1896 reactions (forward and backward reactions counted separately) and takes into account all major pathways of PAH formation. This chemical model has been extensively tested and validated in multiple configurations, including laminar premixed flames, laminar diffusion flames, and homogeneous reactors.
The mechanism is available for download in a FlameMaster format (.mech) and Chemkin format (.chmech). Please note that the Chemkin format is provided only for your information and may contains errors. The FlameMaster file is the original copy.
Mechanism files: CaltechMech.mech and CaltechMech.chmech (version
2.3 - log of changes)
Thermo files: thermo.dat
(version 2.3 - log of changes)
Transport fiels: trans.dat
(version 2.1 - log of changes)
The matrix below highlights some of the validation cases performed with the chemical model. Click on the links to get a report (pdf format).
 Blanquart, G., Pitsch, H., Thermochemical properties of Polycyclic Aromatic Hydrocarbons (PAH) from G3MP2B3 calculations, Journal of Physical Chemistry A (2007), 111, 6510-6520.
 Blanquart, G., Pepiot-Desjardins, P., Pitsch, H, Chemical mechanism for high temperature combustion of engine relevant fuels with emphasis on soot precursors, Combustion and Flame (2009), 156, 588-607.
 Narayanaswamy, K., Blanquart, G., Pitsch, H, A consistent chemical mechanism for oxidation of substituted aromatic species, Combustion and Flame (2010), 157, 1879-1898.
 Blanquart, G., Pepiot, P., Detailed chemical mechanism and surrogate formulations for engine fuels, Proceedings of 7th US Combustion Meeting, Altanta, Georgia (2011).
 Blanquart, G. Effects of spin contamination on estimating bond dissociation energies of Polycyclic Aromatic Hydrocarbons, International Journal of Quantum Chemistry (2015).