LrgpV1, Main, Exploration, bibRecord, 000721

Experimental and modeling study of the oxidation of n-butane in a jet stirred reactor using cw-CRDS measurements

Identifieur interne : 000721 ( Main/Exploration ); précédent : 000720; suivant : 000722

Experimental and modeling study of the oxidation of n-butane in a jet stirred reactor using cw-CRDS measurements

Auteurs : Chiheb Bahrini [France] ; Pranay Morajkar [France] ; Coralie Schoemaecker [France] ; Ophélie Frottier [France] ; Olivier Herbinet [France] ; Pierre-Alexandre Glaude [France] ; Frédérique Battin-Leclerc [France] ; Christa Fittschen [France]

Source :

PCCP. Physical chemistry chemical physics : (Print) [ 1463-9076 ] ; 2013.

RBID : Pascal:14-0001452

Descripteurs français

Pascal (Inist)
- Etude expérimentale, Modélisation, Oxydation, Butane, Jet, Réacteur.
Wicri :
- topic : Butane.

English descriptors

KwdEn :
- Butane, Experimental study, Jet, Modeling, Oxidation, Reactor.
mix :
- cw-CRDS, jet-stirred reactor, n-butane, oxidation, spectroscopy.

Abstract

The gas-phase oxidation of n-butane has been studied in an atmospheric jet-stirred reactor (JSR) at temperatures up to 950 K. For the first time, continuous wave cavity ring-down spectroscopy (cw-CRDS) in the near-infrared has been used, together with gas chromatography (GC), to analyze the products formed during its oxidation. In addition to the quantification of formaldehyde and water, which is always difficult by GC, cw-CRDS allowed as well the quantification of hydrogen peroxide (H₂O₂). A comparison of the obtained mole fraction temperature profiles with simulations using a detailed gas-phase mechanism shows a good agreement at temperatures below 750 K, but an overestimation of the overall reactivity above this temperature. Also, a strong overestimation was found for the H₂O₂ mole fraction at higher temperatures. In order to improve the agreement between model and experimental results, two modifications have been implemented to the model: (a) the rate constant for the decomposition of H₂O₂ (+M) ↔ 2OH (+M) has been updated to the value recently proposed by Troe (Combust. Flame, 2011, 158, 594-601) and (b) a temperature dependent heterogeneous destruction of H₂O₂ on the hot reactor walls with assumed rate parameters has been added. The improvement (a) slows down the overall reactivity at higher temperatures, but has a negligible impact on the maximal H₂O₂ mole fraction. Improvement (b) has also a small impact on the overall reactivity at higher temperatures, but a large effect on the maximal H₂O₂ mole fraction. Both modifications lead to an improved agreement between model and experiment for the oxidation of n-butane in a JSR at temperatures above 750 K.

Url:

Affiliations:

Le document en format XML

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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Butane</term>
<term>Experimental study</term>
<term>Jet</term>
<term>Modeling</term>
<term>Oxidation</term>
<term>Reactor</term>
</keywords>
<keywords scheme="Pascal" xml:lang="fr"><term>Etude expérimentale</term>
<term>Modélisation</term>
<term>Oxydation</term>
<term>Butane</term>
<term>Jet</term>
<term>Réacteur</term>
</keywords>
<keywords scheme="Wicri" type="topic" xml:lang="fr"><term>Butane</term>
</keywords>
<keywords scheme="mix" xml:lang="en"><term>cw-CRDS</term>
<term>jet-stirred reactor</term>
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<front><div type="abstract" xml:lang="en">The gas-phase oxidation of n-butane has been studied in an atmospheric jet-stirred reactor (JSR) at temperatures up to 950 K. For the first time, continuous wave cavity ring-down spectroscopy (cw-CRDS) in the near-infrared has been used, together with gas chromatography (GC), to analyze the products formed during its oxidation. In addition to the quantification of formaldehyde and water, which is always difficult by GC, cw-CRDS allowed as well the quantification of hydrogen peroxide (H<sub>2</sub>
O<sub>2</sub>
). A comparison of the obtained mole fraction temperature profiles with simulations using a detailed gas-phase mechanism shows a good agreement at temperatures below 750 K, but an overestimation of the overall reactivity above this temperature. Also, a strong overestimation was found for the H<sub>2</sub>
O<sub>2</sub>
 mole fraction at higher temperatures. In order to improve the agreement between model and experimental results, two modifications have been implemented to the model: (a) the rate constant for the decomposition of H<sub>2</sub>
O<sub>2</sub>
 (+M) ↔ 2OH (+M) has been updated to the value recently proposed by Troe (Combust. Flame, 2011, 158, 594-601) and (b) a temperature dependent heterogeneous destruction of H<sub>2</sub>
O<sub>2</sub>
 on the hot reactor walls with assumed rate parameters has been added. The improvement (a) slows down the overall reactivity at higher temperatures, but has a negligible impact on the maximal H<sub>2</sub>
O<sub>2</sub>
 mole fraction. Improvement (b) has also a small impact on the overall reactivity at higher temperatures, but a large effect on the maximal H<sub>2</sub>
O<sub>2</sub>
 mole fraction. Both modifications lead to an improved agreement between model and experiment for the oxidation of n-butane in a JSR at temperatures above 750 K.</div>
</front>
</TEI>
<affiliations><list><country><li>France</li>
</country>
<region><li>Grand Est</li>
<li>Hauts-de-France</li>
<li>Lorraine (région)</li>
<li>Nord-Pas-de-Calais</li>
</region>
<settlement><li>Nancy</li>
<li>Villeneuve d'Ascq</li>
</settlement>
<orgName><li>Centre national de la recherche scientifique</li>
<li>Laboratoire réactions et génie des procédés</li>
<li>Université de Lorraine</li>
</orgName>
</list>
<tree><country name="France"><region name="Grand Est"><name sortKey="Bahrini, Chiheb" sort="Bahrini, Chiheb" uniqKey="Bahrini C" first="Chiheb" last="Bahrini">Chiheb Bahrini</name>
</region>
<name sortKey="Battin Leclerc, Frederique" sort="Battin Leclerc, Frederique" uniqKey="Battin Leclerc F" first="Frédérique" last="Battin-Leclerc">Frédérique Battin-Leclerc</name>
<name sortKey="Fittschen, Christa" sort="Fittschen, Christa" uniqKey="Fittschen C" first="Christa" last="Fittschen">Christa Fittschen</name>
<name sortKey="Frottier, Ophelie" sort="Frottier, Ophelie" uniqKey="Frottier O" first="Ophélie" last="Frottier">Ophélie Frottier</name>
<name sortKey="Glaude, Pierre Alexandre" sort="Glaude, Pierre Alexandre" uniqKey="Glaude P" first="Pierre-Alexandre" last="Glaude">Pierre-Alexandre Glaude</name>
<name sortKey="Herbinet, Olivier" sort="Herbinet, Olivier" uniqKey="Herbinet O" first="Olivier" last="Herbinet">Olivier Herbinet</name>
<name sortKey="Morajkar, Pranay" sort="Morajkar, Pranay" uniqKey="Morajkar P" first="Pranay" last="Morajkar">Pranay Morajkar</name>
<name sortKey="Schoemaecker, Coralie" sort="Schoemaecker, Coralie" uniqKey="Schoemaecker C" first="Coralie" last="Schoemaecker">Coralie Schoemaecker</name>
</country>
</tree>
</affiliations>
</record>

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Experimental and modeling study of the oxidation of n-butane in a jet stirred reactor using cw-CRDS measurements

Experimental and modeling study of the oxidation of n-butane in a jet stirred reactor using cw-CRDS measurements

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