US EPA

8328071 

Journal Article 

Detailed chemical kinetic modeling of polycyclic aromatic hydrocarbons formation in a laminar premixed n-butane flame 

Cao, Y; Feng, Z; Li, X 

2012 

Chinese Society for Electrical Engineering 

32 

8 

71-77 

Chinese 

In recent years, with the continuous improvement of the pollutants emission limits for environmental protection, detailed kinetics reaction research on the formation, growth and oxidation of polycyclic aromatic hydrocarbons (PAHs) has become a hot topic. The pyrolysis and oxidation of butane, formation of the first aromatic ring and growth of PAHs were presented, with the latest and detailed reaction mechanisms. A detailed simulation of chemical kinetics was carried out for a laminar premixed, C4H10/O2/Ar steady butane flame, in order to obtain the main formation pathways of aromatic hydrocarbons and PAHs in the laminar flame. The reactants, major products, intermediate and PAHs distribution in the main reaction and post-reaction zone were presented; Sensitivity analysis method was used to identify the important reaction sequences and intermediates leading to aromatic and PAHs growth and destruction in the butane flame. The simulation results of the most low molecular weight aliphatic hydrocarbons, combustion by-products, intermediate and PAHs agree well with the experimental data. Propargyl (H2CCCH) self-combination reaction is the key reaction sequence leading to benzene formation. In addition, naphthalene (C10H8) production through the reaction step of cyclopentadienyl (c-C5H5) self-combination and phenanthrene (C14H10) formation from indenyl and c-C5H5 are shown to be important to the flame modeling, which further identifies the "H-abstraction-C2H2-addition(HACA)" mechanism. © 2012 Chin. Soc. for Elec. Eng. 

Chemical reaction mechanisms; Kinetic simulation; Polycyclic aromatic hydrocarbons (PAHs); Premixed butane flame