Formation of PAHs, phenol, benzofuran, and dibenzofuran in a flow reactor from the oxidation of ethylene, toluene, and n-decane

Suzuki, Shunsuke; Kukkadapu, Goutham; Kiuchi, Shota; Wagnon, Scott W.; Kinoshita, Koichi; Takeda, Yoshinaka; Sakaida, Satoshi; Konno, Mitsuru; Tanaka, Kotaro; Oguma, Mitsuharu; Pitz, William J.

doi:10.1016/j.combustflame.2022.112136

Formation of PAHs, phenol, benzofuran, and dibenzofuran in a flow reactor from the oxidation of ethylene, toluene, and n-decane

Journal Article · Sat Apr 09 00:00:00 EDT 2022 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2022.112136· OSTI ID:1874116

^[1]; Kukkadapu, Goutham ^[2]; Kiuchi, Shota ^[3]; ^[2]; Kinoshita, Koichi ^[1]; Takeda, Yoshinaka ^[1]; Sakaida, Satoshi ^[3]; ^[3]; ^[3]; Oguma, Mitsuharu ^[1]; Pitz, William J. ^[2]

National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba (Japan). Research Inst. for Energy Conversion
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Ibaraki Univ. (Japan)

The necessity to reveal the formation mechanism of not only polycyclic aromatic hydrocarbons (PAHs) but also oxygenated PAHs (OPAHs) during combustion is increasing. Although many studies on PAHs have been conducted, fundamental studies investigating OPAH formation are still limited. Phenol, benzofuran, and dibenzofuran were selected as OPAHs in this study. We experimentally investigated fuel-rich oxidation in a flow reactor at atmospheric pressure, mean gas temperatures from 1050 to 1350 K, residence times from 0.2 to 1.5 s, and equivalence ratios from 3.0 to 12.0. Ethylene, toluene, and n-decane were used as fuels. Three kinds of OPAHs as well as 23 kinds of PAHs including monocyclic structures were quantitatively measured through a direct sampling using gas chromatography mass spectrometry. The results showed that concentrations of PAHs and OPAHs were strongly affected by the fuel type, with increasing concentrations in the following order: ethylene < n-decane < toluene. A chemical kinetic model for OPAH formation was developed based on a recent PAH growth model. The model showed that the predicted concentrations of OPAHs and PAHs were in reasonable agreement with the measured data in this study. Some modifications were made to the previous model based on recent literature studies and on the comparison of the simulated and measured results. The effect of the fuel type on the formation of PAHs and OPAHs was investigated through kinetic analysis using the model to discuss their reaction pathways.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1874116

Report Number(s):: LLNL-JRNL-833381; 1051502

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Journal Issue: N/A Vol. 241; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Formation of PAHs, phenol, benzofuran, and dibenzofuran in a flow reactor from the oxidation of ethylene, toluene, and n-decane

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