Oxidation of Polycyclic Aromatic Hydrocarbons: Evidence of Similarities in Thermochemical Properties and Reaction Paths

被引：1
作者：
Sebbar, Nadia [1 ,2 ]
Bockhorn, Henning [1 ]
Trimis, Dimosthenis [1 ]
机构：
[1] KIT Karlsruhe Inst Technol, Engler Bunte Inst, Verbrennungstech, Karlsruhe, Germany
[2] KIT Karlsruhe Inst Technol, Engler Bunte Inst, Verbrennungstech, Engler Bunte Ring 1, D-76131 Karlsruhe, Germany
来源：
COMBUSTION SCIENCE AND TECHNOLOGY | 2023年 / 195卷 / 14期
关键词：
PAH; oxidation; quantum chemistry; thermochemistry; FORMATION MECHANISMS; NAPHTHYL RADICALS; MOLECULAR-OXYGEN; AB-INITIO; SOOT; PHENYL; KINETICS; ATOM;
D O I：
10.1080/00102202.2023.2239452
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
This work elaborates similarities of thermochemical properties and oxidation kinetics among several polycyclic aromatic hydrocarbons. The systems considered are benzene (A1), naphthalene (A2), phenanthrene (A3), pyrene (A4), and the larger ones, benzo[ghi]perylene (A6) and coronene (A7). For each system, thermochemical properties, bond energies and oxidation kinetics are calculated and compared. Interpretation of the results revealed strong similarities and redundancies in behavior among these systems. The results imply that reactions are not dependent on the size of the molecules and, therefore, reaction paths and kinetic barriers determined with high-level calculations for small molecules can be used as estimates in the investigation of larger aromatic hydrocarbons to avoid expensive calculation efforts.
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页码：3341 / 3356
页数：16
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