Modeling of Benzene Formation in Rich Premixed Flames

A modeling study of benzene formation was performed in five low-pressure, rich, laminar premixed flames with acetylene, ethylene, propene, benzene and heptane as fuels. Three published detailed reaction mechanisms were tested against molecular beam mass spectrometry (MBMS) species profiles for each flame. Differences between the three mechanisms were explored with emphasis put on benzene and acetylene profiles. It results from this study that the C₃H₃ path plays a major role in benzene formation whereas the C₄ route is negligible. Better results obtained with Kyne's mechanism can be explained by the reversibility of the C₃H₃ + C₃H₃ = C₆H₆ reaction.