Modification of Detailed Kinetic Mechanism for Aromatic Hydrocarbon Formation during C3–C4 Hydrocarbon Pyrolysis

Abstract

The prediction accuracy of the detailed kinetic mechanisms for aromatic hydrocarbon formation in combustion was assessed and improved for the pyrolysis and co-pyrolysis of C3 and C4 feedstock. Although KAUST PAH Mech 2 was developed mainly for the formation of polycyclic aromatic hydrocarbons in combustion, in this study, it predicted the formation of hydrocarbons with a low molecular weight in pyrolysis, with the highest accuracy for all detailed kinetic mechanisms evaluated. On the other hand, those of benzene and toluene were low with all the detailed kinetic mechanisms evaluated. Several modifications were made to improve accuracy by further examining sensitivity analysis, the results of which suggested that the reactions that produced benzene and toluene from C3 required correction.

Keywords

• Pyrolysis of hydrocarbon
• Detailed kinetic mechanism
• co-Pyrolysis
• Aromatic hydrocarbon
• 1,3-Butadiene