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DOE OSTI · 2419002

Cleavage of an aromatic ring and radical migration

Mebel, Alexander M.·Frenklach, Michael
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Abstract

The present study undertakes a theoretical evaluation of thermal decomposition of aromatic-ring radicals. Potential energy surfaces and associated reaction rate coefficients were calculated for 1- and 2-naphthalenyl, acetanaphthylenyl, and pyrenyl radicals. Kinetic Monte-Carlo simulations were performed to examine the rates of ring cleavage in two sooting laminar premixed flames of ethylene. The simulations showed that the thermal aromatic-ring cleavage is comparable in rate to oxyradical decomposition in a heavier-sooting flame. The simulation also revealed, unexpectedly, fast internal ring radical migration, comparable in frequency to reaction events of aromatic growth.

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Mebel, Alexander M., Frenklach, Michael. 2022-02-22. Cleavage of an aromatic ring and radical migration. https://doi.org/10.1039/d2fd00012a

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