Abstract
A theoretical analysis of the kinetic factors affecting the production rate of polycyclic aromatic hydrocarbons in high-temperature pyrolysis and combustion environments is presented. The analysis is based on a lumped kinetic model, representing polymerization-type growth by one irreversible and two reversible steps, which underlies the H-abstraction/C2H2-addition reaction mechanism identified in previous detailed kinetic studies. The analytical solution obtained for the steady-state assumption indicates that PAH production is not determined by a single parameter; several variables influence the process to different degrees depending on experimental conditions. At high temperatures, PAH growth is controlled by the superequilibrium of hydrogen atoms. At low temperatures and low H2 concentrations, the PAH growth rate is proportional to the rate of the H-abstraction of a hydrogen atom from aromatic molecules; at low temperatures and high H2 concentrations, it is controlled by the thermodynamics of the H-abstraction and the kinetics of acetylene addition to aromatic radicals. The presence of oxygen mainly affects the small-molecule reactions during the induction period.
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