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CaltechMech

Description

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)

Validation

The matrix below highlights some of the validation cases performed with the chemical model. Click on the links to get a report (pdf format).

        Species profiles
    Ignition
delay-times
Flame speeds Shocktubes Plug flow reactors Premixed flames Diffusion flames
Small hydrocarbons
Hydrogen H2 report report        
Methane CH4 report report report
pyrolysis
oxidation
     
Acetylene C2H2 report report report
pyrolysis
    report
Ethylene C2H4 report report report
pyrolysis
oxidation
  report
report
 
Ethane C2H6 report report report
pyrolysis
oxidation
     
Allene/Propyne C3H4 A-C3H4
P-C3H4
report        
Propene C3H6 report report pyrolysis      
Propane C3H8 report report report      
Diacetylene C4H2 report   pyrolysis
oxidation
     
Butadiene/Butyne C4H6 report report report
13-butadiene
12-butadiene
2-butyne
     
Cyclopentadiene C5H6 report report   report    
Oxygenated species
Formaldehyde CH2O     report      
Methanol CH3OH report report report      
Acetaldehyde CH3CHO     report      
Acetone CH3COCH3   report        
Aromatic species
Benzene C6H6   report        
Toluene C7H8 report report   report    
Styrene C8H8       report    
Ethylbenzene C8H10 report report   report    
Xylene C8H10 report report        
Methylnaphthalene C11H10 report report        
Large alkanes
n-Hexane C6H14   report        
n-Heptane C7H16 report 1 atm
high P
report
pyrolysis
  report
report
report
report
iso-Octane C8H18   1 atm
high P
    report  
n-Dodecane C12H26 report report report
pyrolysis
     

 

References

[1] Blanquart, G., Pitsch, H., Thermochemical properties of Polycyclic Aromatic Hydrocarbons (PAH) from G3MP2B3 calculations, Journal of Physical Chemistry A (2007), 111, 6510-6520.

[2] 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.

[3] Narayanaswamy, K., Blanquart, G., Pitsch, H, A consistent chemical mechanism for oxidation of substituted aromatic species, Combustion and Flame (2010), 157, 1879-1898.

[4] Blanquart, G., Pepiot, P., Detailed chemical mechanism and surrogate formulations for engine fuels, Proceedings of 7th US Combustion Meeting, Altanta, Georgia (2011).

[5] Blanquart, G. Effects of spin contamination on estimating bond dissociation energies of Polycyclic Aromatic Hydrocarbons, International Journal of Quantum Chemistry (2015).

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