Hydroperoxide Measurements During Low-Temperature Gas-Phase Oxidation of n-Heptane and n-Decane

Handle URI:
http://hdl.handle.net/10754/623490
Title:
Hydroperoxide Measurements During Low-Temperature Gas-Phase Oxidation of n-Heptane and n-Decane
Authors:
Rodriguez, Anne; Herbinet, Olivier; Meng, Xiangzan; Fittschen, Christa; Wang, Zhandong ( 0000-0003-1535-2319 ) ; Xing, Lili; Zhang, Lidong; Battin-Leclerc, Frédérique
Abstract:
A wide range of hydroperoxides (C-C alkyl hydroperoxides, C-C alkenyl hydroperoxides, C ketohydroperoxides, and hydrogen peroxide (HO)), as well as ketene and diones, have been quantified during the gas-phase oxidation of n-heptane. Some of these species, as well as C alkenyl hydroperoxides and ketohydroperoxides, were also measured during the oxidation of n-decane. These experiments were performed using an atmospheric-pressure jet-stirred reactor at temperatures from 500 to 1100 K and one of three analytical methods, time-of-flight mass spectrometry combined with tunable synchrotron photoionization with a molecular beam sampling: time-of-flight mass spectrometry combined with laser photoionization with a capillary tube sampling, continuous wave cavity ring-down spectroscopy with sonic probe sampling. The experimental temperature at which the maximum mole fraction is observed increases significantly for alkyl hydroperoxides, alkenyl hydroperoxides, and then more so again for hydrogen peroxide, compared to ketohydroperoxides. The influence of the equivalence ratio from 0.25 to 4 on the formation of these peroxides has been studied during n-heptane oxidation. The up-to-date detailed kinetic oxidation models for n-heptane and for n-decane found in the literature have been used to discuss the possible pathways by which these peroxides, ketene, and diones are formed. In general, the model predicts well the reactivity of the two fuels, as well as the formation of major intermediates. (Figure Presented).
KAUST Department:
Clean Combustion Research Center
Citation:
Rodriguez A, Herbinet O, Meng X, Fittschen C, Wang Z, et al. (2017) Hydroperoxide Measurements During Low-Temperature Gas-Phase Oxidation of n-Heptane and n-Decane. The Journal of Physical Chemistry A 121: 1861–1876. Available: http://dx.doi.org/10.1021/acs.jpca.6b10378.
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry A
Issue Date:
13-Feb-2017
DOI:
10.1021/acs.jpca.6b10378
Type:
Article
ISSN:
1089-5639; 1520-5215
Sponsors:
This work was supported by the European Commission through the
Additional Links:
http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b10378
Appears in Collections:
Articles; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorRodriguez, Anneen
dc.contributor.authorHerbinet, Olivieren
dc.contributor.authorMeng, Xiangzanen
dc.contributor.authorFittschen, Christaen
dc.contributor.authorWang, Zhandongen
dc.contributor.authorXing, Lilien
dc.contributor.authorZhang, Lidongen
dc.contributor.authorBattin-Leclerc, Frédériqueen
dc.date.accessioned2017-05-14T12:03:58Z-
dc.date.available2017-05-14T12:03:58Z-
dc.date.issued2017-02-13en
dc.identifier.citationRodriguez A, Herbinet O, Meng X, Fittschen C, Wang Z, et al. (2017) Hydroperoxide Measurements During Low-Temperature Gas-Phase Oxidation of n-Heptane and n-Decane. The Journal of Physical Chemistry A 121: 1861–1876. Available: http://dx.doi.org/10.1021/acs.jpca.6b10378.en
dc.identifier.issn1089-5639en
dc.identifier.issn1520-5215en
dc.identifier.doi10.1021/acs.jpca.6b10378en
dc.identifier.urihttp://hdl.handle.net/10754/623490-
dc.description.abstractA wide range of hydroperoxides (C-C alkyl hydroperoxides, C-C alkenyl hydroperoxides, C ketohydroperoxides, and hydrogen peroxide (HO)), as well as ketene and diones, have been quantified during the gas-phase oxidation of n-heptane. Some of these species, as well as C alkenyl hydroperoxides and ketohydroperoxides, were also measured during the oxidation of n-decane. These experiments were performed using an atmospheric-pressure jet-stirred reactor at temperatures from 500 to 1100 K and one of three analytical methods, time-of-flight mass spectrometry combined with tunable synchrotron photoionization with a molecular beam sampling: time-of-flight mass spectrometry combined with laser photoionization with a capillary tube sampling, continuous wave cavity ring-down spectroscopy with sonic probe sampling. The experimental temperature at which the maximum mole fraction is observed increases significantly for alkyl hydroperoxides, alkenyl hydroperoxides, and then more so again for hydrogen peroxide, compared to ketohydroperoxides. The influence of the equivalence ratio from 0.25 to 4 on the formation of these peroxides has been studied during n-heptane oxidation. The up-to-date detailed kinetic oxidation models for n-heptane and for n-decane found in the literature have been used to discuss the possible pathways by which these peroxides, ketene, and diones are formed. In general, the model predicts well the reactivity of the two fuels, as well as the formation of major intermediates. (Figure Presented).en
dc.description.sponsorshipThis work was supported by the European Commission through theen
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b10378en
dc.titleHydroperoxide Measurements During Low-Temperature Gas-Phase Oxidation of n-Heptane and n-Decaneen
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.identifier.journalThe Journal of Physical Chemistry Aen
dc.contributor.institutionLaboratoire de Réactions et Génie des Procédés, CNRS, Université de Lorraine, ENSIC, 1 rue Grandville, Nancy, 54001, , , , Franceen
dc.contributor.institutionState Key Laboratory of Engines, Tianjin University, Tianjin, 300072, , Chinaen
dc.contributor.institutionUniversité Lille, CNRS, UMR 8522, PC2A - Physicochimie des Processus de Combustion et de l'Atmosphère, Lille, F-59000, , , , Franceen
dc.contributor.institutionNational Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui, 230029, , Chinaen
kaust.authorWang, Zhandongen
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