Titre :

Jet-Stirred Reactor Study of Low-Temperature Neopentane Oxidation: A Combined Theoretical, Chromatographic, Mass Spectrometric, and PEPICO Analysis

Auteur(s) :

Bourgalais, Jérémy [Auteur]
Laboratoire Réactions et Génie des Procédés [LRGP]
Herbinet, Olivier [Auteur]
Laboratoire Réactions et Génie des Procédés [LRGP]
Carstensen, Hans-Heinrich [Auteur]
Universidad de Zaragoza = University of Zaragoza [Saragossa University] = Université de Saragosse
Debleza, Janney [Auteur]
Laboratoire Réactions et Génie des Procédés [LRGP]
Garcia, Gustavo A. [Auteur]
Synchrotron SOLEIL [SSOLEIL]
Arnoux, Philippe [Auteur]
Laboratoire Réactions et Génie des Procédés [LRGP]
Tran, Luc-Sy [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Vanhove, Guillaume [Auteur]
Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522
Liu, Binzhi [Auteur]
National Synchrotron Radiation Laboratory [NSRL]
Wang, Zhandong [Auteur]
National Synchrotron Radiation Laboratory [NSRL]
Hochlaf, Majdi [Auteur]
Laboratoire Instrumentation, Simulation et Informatique Scientifique [COSYS-LISIS]
Nahon, Laurent [Auteur]
Synchrotron SOLEIL [SSOLEIL]
Battin-Leclerc, Frédérique [Auteur]
Laboratoire Réactions et Génie des Procédés [LRGP]

Titre de la revue :

Energy & Fuels

Numéro :

35

Pagination :

19689-19704

Éditeur :

American Chemical Society (ACS)

Date de publication :

2021-11-18

ISSN :

0887-0624

Mot(s)-clé(s) en anglais :

Chromatography
Ions
Kinetic modeling
Organic reactions
Oxidation

Discipline(s) HAL :

Sciences de l'ingénieur [physics]
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Chimie/Chimie analytique

Résumé en anglais : [en]

The oxidation of neopentane was studied in jet-stirred reactors at atmospheric pressure over a temperature range 500–850 K and ϕ = 0.5. The products were analyzed with chromatographic, mass spectrometric, and photoelectron ...
Lire la suite >The oxidation of neopentane was studied in jet-stirred reactors at atmospheric pressure over a temperature range 500–850 K and ϕ = 0.5. The products were analyzed with chromatographic, mass spectrometric, and photoelectron spectroscopic setups complemented with theoretical calculations. This combination provides a comparison of photo-ionization mass spectrometry and gas chromatography for the quantification of mole fractions and highlights the relevant differences between them, while mass-tagged photoelectron spectroscopy sheds light onto the isomeric distribution. The new data and corresponding analyses are expected to provide valuable guidance for an extension of the kinetic model and the choice of experimental methods. The main first and second O2-addition products were observed in agreement with the literature (e.g., 3,3-dimethyloxetane, acetone, isobutene, and γ-ketohydroperoxide). The simulated mole fractions of the products using a literature kinetic model were compared to the experimental results. Even though the kinetic model has been validated previously, significant discrepancies between the measured and simulated mole fractions of 2-methylpropanal and methacrolein, two fuel-specific low-temperature oxidation products, were found. Furthermore, some experimentally observed species related to γ-ketohydroperoxide decomposition were not predicted indicating that the model is incomplete. The detection of 2-methylpropanal and formic acid highlighted the importance of the Korcek-type pathway.Lire moins >

Langue :

Anglais

Comité de lecture :

Oui

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

Université de Lille
CNRS

Collections :

• Physicochimie des Processus de Combustion et de l'Atmosphère (PC2A) - UMR 8522

Équipe(s) de recherche :

PhysicoChimie de la Combustion (PC2)

Date de dépôt :

2022-10-21T17:38:43Z
2022-10-24T13:31:24Z