An experimental and chemical kinetic modelling study of toluene oxidation with nitrous oxide

Bhattacharya, Atmadeep; Raza, Mohsin; Zhou, Shangkun; Grégoire, Claire; Agarwal, Sumit; Zhu, Denghao; Fernandes, Ravi; Shu, Bo; Kaario, Ossi; Mathieu, Olivier; Petersen, Eric L.; Curran, Henry

doi:https://doi.org/10.1016/j.combustflame.2025.114349

Zugriffsnummer	54802
Dokumenttyp	Zeitschriftenartikel
Peer Review	mit Peer Review
Sprache	Englisch
Titel	An experimental and chemical kinetic modelling study of toluene oxidation with nitrous oxide
Autor(in); Institution	Bhattacharya, Atmadeep; Aalto University, Espoo, FINLAND Raza, Mohsin; National University of Galway, Galway, IRELAND Zhou, Shangkun; National University of Galway, Galway, IRELAND Grégoire, Claire; Texas A&M, College Station, TX, USA Agarwal, Sumit; 3.3, Physikalische Chemie, PTB-Braunschweig Zhu, Denghao; Southeast University, Nanjing, Jiangsu, CHINA Fernandes, Ravi; 3.3, Physikalische Chemie, PTB-Braunschweig; Technische Universität Braunschweig, Braunschweig, GERMANY Shu, Bo; 3.3, Physikalische Chemie, PTB-Braunschweig Kaario, Ossi; Aalto University, Espoo, FINLAND Mathieu, Olivier; Texas A&M, College Station, TX, USA Petersen, Eric L.; Texas A&M, College Station, TX, USA Curran, Henry; National University of Galway, Galway, IRELAND
Quelle/Jahr	Combustion and Flame: 281 (2025), 1 - 13
Artikelnummer	114349
ISSN	0010-2180 (print) ; 1556-2921 (online)
DOI	https://doi.org/10.1016/j.combustflame.2025.114349
Verlag	Amsterdam: Elseiver
Freie Schlagworte	Toluene ; Nitrous Oxide ; Shock tube ; Ignition ; Combustion mechanism
Zusammenfassung	In this study, toluene oxidation by nitrous oxide (N₂O) is investigated through experiments in shock tubes and chemical kinetic modelling. A new and detailed chemical kinetic mechanism for simulating toluene-N₂O combustion has been developed. The mechanism has been validated over a broad equivalence ratio and temperature range, with validation targets including experimental data on toluene, N₂O, and newly generated toluene/N₂O blend ignition data. It has been observed during the high-pressure shock tube experiments that the ignition of toluene/N₂O mixture is highly prone to pre-ignition at low temperatures. The chemical kinetic analysis performed in this work indicate that the ignition of toluene/N₂O mixture is highly sensitive to the reaction N₂O (+M) = N₂ + O (+M). The heat released together with the generated O radicals during this unimolecular N₂O decomposition causes toluene to deplete at a substantially faster rate than N₂O. Similarly, H radicals produced from toluene, e.g. through C₆H₅CH₂ = C₇H₆ + H, help the break-up of N₂O molecule through N₂O + H = NO + NH. Apart from this reaction, other major nitric oxide (NO) producing reactions have been identified to be N₂O + O = NO + NO and NH + O = H + NO. Because of the faster depletion of toluene, the direct chemical interactions between N₂O and the aromatic ring do not have a considerable influence on overall combustion chemistry. However, C-N interactions occur among lighter molecules.

Kostenfreier Zugang	Open Access Hybrid
Rechteinformation	CC BY 4.0 ; Creative Commons Attribution 4.0 License

Themenbereich der Metrologie	Metrologie in der Chemie und Stoffeigenschaften
Förderinformationen (1)	Förderername: NMW Niedersachsen und Volkswagenstiftung Förderprogramm: TEN.efzn

Zitierung

Bhattacharya, A., Raza, M., Zhou, S., Grégoire, C., Agarwal, S., Zhu, D., Fernandes, R., Shu, B., Kaario, O., Mathieu, O., Petersen, E. L., & Curran, H. (2025). An experimental and chemical kinetic modelling study of toluene oxidation with nitrous oxide. Combustion and Flame, 281, 1–13. https://doi.org/10.1016/j.combustflame.2025.114349

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