On the mechanism of soot nucleation. II. E-bridge formation at the PAH bay

Semenikhin, Alexander S.; Savchenkova, Anna S.; Chechet, Ivan V.; Matveev, Sergey G.; Frenklach, Michael; Mebel, Alexander M.

doi:10.1039/d0cp02554b

On the mechanism of soot nucleation. II. E-bridge formation at the PAH bay

Journal Article · Wed Jul 08 00:00:00 EDT 2020 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d0cp02554b· OSTI ID:1766439

Semenikhin, Alexander S. ^[1]; ^[2]; Chechet, Ivan V. ^[2]; ^[2]; ^[3]; ^[4]

Samara National Research Univ. (Russia); Florida International University
Samara National Research Univ. (Russia)
Univ. of California, Berkeley, CA (United States)
Samara National Research Univ. (Russia); Florida International Univ., Miami, FL (United States)

A recently proposed mechanism of soot nucleation based upon the formation of a rotationally-activated dimer in the collision of an aromatic molecule and a radical leading to a stable, doubly-bonded E-bridge between them, rooted in the existence of a five-membered ring on the molecule edge, has been further investigated with a focus on the 5-6 E-bridge forming in the reaction of a PAH cyclopenta group with a bay site of another PAH. As a prototype reaction of this kind, we examined the reaction between 4-phenanthrenyl and acenaphthylene and, to project these results to larger aromatic structures, we also explored the size effect of the E-bridge forming reactions by computing the 1-naphthyl + acenaphthylene system and comparing these results with the prior results for pyrenyl + acepyrene. The two systems have been studied through high-level G3(MP2,CC)//B3LYP/6-311G(d,p) ab initio calculations of their potential energy surfaces combined with the RRKM/Master Equation calculations of reaction rate constants. With PAH monomers of similar sizes involved, the formation of E-bridge structures at the bay radical sites appeared to be faster and lead to increased nucleation rates as compared to the zigzag-forming ones. Furthermore, a model combining both the bay and zigzag rotationally-induced formation of E-bridges successfully reaches the level of nucleation fluxes comparable to those of the irreversible pyrene dimerization, thus affirming the rotationally-activated dimerization as a feasible mechanism for soot particle nucleation.

View Accepted Manuscript (DOE)

Research Organization:: Florida International Univ., Miami, FL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-04ER15570

OSTI ID:: 1766439

Alternate ID(s):: OSTI ID: 1643139

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 30 Vol. 22; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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