Modeling of Polycyclic Aromatic Hydrocarbon (PAH) formation during hydrocarbon pyrolysis

Hydrocarbon pyrolysis in low-Pressure gas carburizing conditions drives to gas phase reactions which lead to the production of Polycyclic Aromatic Hydrocarbons (PAHs). These PAHs are afterwards responsible for soot formation. The aim of the study is to predict the formation of mainly sixteen PAHs considered as priority pollutants by the Environmental Protection Agency in the United States (US EPA). Some of them, like benzo(a)pyrene, are carcinogens. A model has been implemented in order to describe the reaction pathways leading to these PAHs. The model was validated using experimental data from the literature, obtained in the case of pyrolysis of different hydrocarbons. Results for ethylene pyrolysis are more specifically presented in this paper. Flux analyses were realized in order to determine the main reaction pathways leading to benzene.