Structural effects on the growth of large polycyclic aromatic hydrocarbons by C2H2

Soot particles are composed of planar and curved polycyclic aromatic hydrocarbons with different types of reactive sites, where their growth and oxidation reactions occur. This study presents the effect of curvatures in PAHs present in soot on their growth in the flame environment. For this, six planar and curved model PAH molecules having five to nine aromatic rings with armchair and zigzag sites are selected. Density functional theory (B3LYP...