Formation pathways of polycyclic aromatic hydrocarbons (PAHs) in butane or butadiene flames.

ABSTRACT: The reaction pathways from phenyl radicals to phenanthrene (A₃) and pyrene (A₄) via C₂H₃ and C₄H₄ additions were investigated using the G3(MP2, CC) method. Rate constants of elementary reactions were calculated. The influence of additions, H-abstraction ways and reactive sites on the reaction rates were considered. These polycyclic aromatic hydrocarbon (PAH) formation pathways were used to improve the combustion chemistry model for C₄ fuels, and the results from the improved model and the original model were compared with experimental data. H atoms are important for PAH formation owing to their influential roles in the production of aromatic radicals and stable aromatic structures. C₂H₃

SUBMITTER: Zhang T 

PROVIDER: S-EPMC8694769 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature