Serveur d'exploration sur le LRGP

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Study of the Low Temperature Oxidation of Propane

Identifieur interne : 000252 ( Ncbi/Merge ); précédent : 000251; suivant : 000253

Study of the Low Temperature Oxidation of Propane

Auteurs : Maximilien Cord [France] ; Benoit Husson [France] ; Juan Carlos Lizardo Huerta [France] ; Olivier Herbinet [France] ; Pierre-Alexandre Glaude [France] ; René Fournet [France] ; Baptiste Sirjean [France] ; Frédérique Battin-Leclerc [France] ; Manuel Ruiz-Lopez [France] ; Zhandong Wang [République populaire de Chine] ; Mingfeng Xie [République populaire de Chine] ; Zhanjun Cheng [République populaire de Chine] ; Fei Qi [République populaire de Chine]

Source :

RBID : PMC:3586670

Abstract

The low-temperature oxidation of propane was investigated using a jet-stirred reactor at atmospheric pressure and two methods of analysis: gas chromatography and synchrotron vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS) with direct sampling through a molecular jet. The second method allowed the identification of products, such as molecules with hydroperoxy functions, which are not stable enough to be detected by gas chromatography. Mole fractions of the reactants and reaction products were measured as a function of the temperature (530-730 K), with a particular attention to reaction products involved in the low temperature oxidation, such as cyclic ethers, aldehydes, alcohols, ketones, and hydroperoxides. A new model has been obtained from an automatically generated one, which was used as a starting point, with a large number of re-estimated thermochemical and kinetic data. The kinetic data of the most sensitive reactions, i.e., isomerizations of alkylperoxy radicals and the subsequent decompositions, have been calculated at the CBS-QB3 level of theory. The model allows a satisfactory prediction of the experimental data. A flow rate analysis has allowed highlighting the important reaction channels.


Url:
DOI: 10.1021/jp309821z
PubMed: 23181456
PubMed Central: 3586670

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PMC:3586670

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<title xml:lang="en" level="a" type="main">Study of the Low Temperature Oxidation of Propane</title>
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<wicri:noRegion>Anhui 230029</wicri:noRegion>
</affiliation>
</author>
<author>
<name sortKey="Cheng, Zhanjun" sort="Cheng, Zhanjun" uniqKey="Cheng Z" first="Zhanjun" last="Cheng">Zhanjun Cheng</name>
<affiliation wicri:level="1">
<nlm:aff id="A3">National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China</nlm:aff>
<country xml:lang="fr">République populaire de Chine</country>
<wicri:regionArea>National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029</wicri:regionArea>
<wicri:noRegion>Anhui 230029</wicri:noRegion>
</affiliation>
</author>
<author>
<name sortKey="Qi, Fei" sort="Qi, Fei" uniqKey="Qi F" first="Fei" last="Qi">Fei Qi</name>
<affiliation wicri:level="1">
<nlm:aff id="A3">National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China</nlm:aff>
<country xml:lang="fr">République populaire de Chine</country>
<wicri:regionArea>National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029</wicri:regionArea>
<wicri:noRegion>Anhui 230029</wicri:noRegion>
</affiliation>
</author>
</analytic>
<series>
<title level="j">The journal of physical chemistry. A</title>
<idno type="ISSN">1089-5639</idno>
<idno type="eISSN">1520-5215</idno>
<imprint>
<date when="2012">2012</date>
</imprint>
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<div type="abstract" xml:lang="en">
<p id="P1">The low-temperature oxidation of propane was investigated using a jet-stirred reactor at atmospheric pressure and two methods of analysis: gas chromatography and synchrotron vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS) with direct sampling through a molecular jet. The second method allowed the identification of products, such as molecules with hydroperoxy functions, which are not stable enough to be detected by gas chromatography. Mole fractions of the reactants and reaction products were measured as a function of the temperature (530-730 K), with a particular attention to reaction products involved in the low temperature oxidation, such as cyclic ethers, aldehydes, alcohols, ketones, and hydroperoxides. A new model has been obtained from an automatically generated one, which was used as a starting point, with a large number of re-estimated thermochemical and kinetic data. The kinetic data of the most sensitive reactions, i.e., isomerizations of alkylperoxy radicals and the subsequent decompositions, have been calculated at the CBS-QB3 level of theory. The model allows a satisfactory prediction of the experimental data. A flow rate analysis has allowed highlighting the important reaction channels.</p>
</div>
</front>
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<title xml:lang="en">Study of the Low Temperature Oxidation of Propane</title>
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<name sortKey="Cord, Maximilien" sort="Cord, Maximilien" uniqKey="Cord M" first="Maximilien" last="Cord">Maximilien Cord</name>
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<name sortKey="Husson, Benoit" sort="Husson, Benoit" uniqKey="Husson B" first="Benoit" last="Husson">Benoit Husson</name>
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<name sortKey="Fournet, Rene" sort="Fournet, Rene" uniqKey="Fournet R" first="René" last="Fournet">René Fournet</name>
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<nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy, France</nlm:aff>
<country xml:lang="fr">France</country>
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<name sortKey="Sirjean, Baptiste" sort="Sirjean, Baptiste" uniqKey="Sirjean B" first="Baptiste" last="Sirjean">Baptiste Sirjean</name>
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<nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy, France</nlm:aff>
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<name sortKey="Battin Leclerc, Frederique" sort="Battin Leclerc, Frederique" uniqKey="Battin Leclerc F" first="Frédérique" last="Battin-Leclerc">Frédérique Battin-Leclerc</name>
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<nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy, France</nlm:aff>
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<nlm:aff id="A2">Laboratoire Structure et Réactivité des Systèmes Moléculaires Complexes, Université de Lorraine, CNRS, Boulevard des Aiguillettes, BP 70239, 54506 Vandoeuvre-lès-Nancy, France</nlm:aff>
<country xml:lang="fr">France</country>
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<name sortKey="Wang, Zhandong" sort="Wang, Zhandong" uniqKey="Wang Z" first="Zhandong" last="Wang">Zhandong Wang</name>
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<name sortKey="Xie, Mingfeng" sort="Xie, Mingfeng" uniqKey="Xie M" first="Mingfeng" last="Xie">Mingfeng Xie</name>
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<nlm:aff id="A3">National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China</nlm:aff>
<country xml:lang="fr">République populaire de Chine</country>
<wicri:regionArea>National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029</wicri:regionArea>
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<name sortKey="Cheng, Zhanjun" sort="Cheng, Zhanjun" uniqKey="Cheng Z" first="Zhanjun" last="Cheng">Zhanjun Cheng</name>
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<nlm:aff id="A3">National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China</nlm:aff>
<country xml:lang="fr">République populaire de Chine</country>
<wicri:regionArea>National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029</wicri:regionArea>
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<name sortKey="Qi, Fei" sort="Qi, Fei" uniqKey="Qi F" first="Fei" last="Qi">Fei Qi</name>
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<nlm:aff id="A3">National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China</nlm:aff>
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<wicri:regionArea>National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029</wicri:regionArea>
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<title xml:lang="en" level="a" type="main">Study of the Low Temperature Oxidation of Propane</title>
<author>
<name sortKey="Cord, Maximilien" sort="Cord, Maximilien" uniqKey="Cord M" first="Maximilien" last="Cord">Maximilien Cord</name>
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<nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy, France</nlm:aff>
<country xml:lang="fr">France</country>
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<name sortKey="Husson, Benoit" sort="Husson, Benoit" uniqKey="Husson B" first="Benoit" last="Husson">Benoit Husson</name>
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<nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy, France</nlm:aff>
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<name sortKey="Huerta, Juan Carlos Lizardo" sort="Huerta, Juan Carlos Lizardo" uniqKey="Huerta J" first="Juan Carlos Lizardo" last="Huerta">Juan Carlos Lizardo Huerta</name>
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<name sortKey="Herbinet, Olivier" sort="Herbinet, Olivier" uniqKey="Herbinet O" first="Olivier" last="Herbinet">Olivier Herbinet</name>
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<name sortKey="Glaude, Pierre Alexandre" sort="Glaude, Pierre Alexandre" uniqKey="Glaude P" first="Pierre-Alexandre" last="Glaude">Pierre-Alexandre Glaude</name>
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<name sortKey="Fournet, Rene" sort="Fournet, Rene" uniqKey="Fournet R" first="René" last="Fournet">René Fournet</name>
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<nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy, France</nlm:aff>
<country xml:lang="fr">France</country>
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</placeName>
<orgName type="university">Université de Lorraine</orgName>
</affiliation>
</author>
<author>
<name sortKey="Sirjean, Baptiste" sort="Sirjean, Baptiste" uniqKey="Sirjean B" first="Baptiste" last="Sirjean">Baptiste Sirjean</name>
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<nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy, France</nlm:aff>
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<name sortKey="Battin Leclerc, Frederique" sort="Battin Leclerc, Frederique" uniqKey="Battin Leclerc F" first="Frédérique" last="Battin-Leclerc">Frédérique Battin-Leclerc</name>
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<country xml:lang="fr">France</country>
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<orgName type="university">Université de Lorraine</orgName>
<orgName type="institution">Centre national de la recherche scientifique</orgName>
</affiliation>
</author>
<author>
<name sortKey="Ruiz Lopez, Manuel" sort="Ruiz Lopez, Manuel" uniqKey="Ruiz Lopez M" first="Manuel" last="Ruiz-Lopez">Manuel Ruiz-Lopez</name>
<affiliation wicri:level="4">
<nlm:aff id="A2">Laboratoire Structure et Réactivité des Systèmes Moléculaires Complexes, Université de Lorraine, CNRS, Boulevard des Aiguillettes, BP 70239, 54506 Vandoeuvre-lès-Nancy, France</nlm:aff>
<country xml:lang="fr">France</country>
<wicri:regionArea>Laboratoire Structure et Réactivité des Systèmes Moléculaires Complexes, Université de Lorraine, CNRS, Boulevard des Aiguillettes, BP 70239, 54506 Vandoeuvre-lès-Nancy</wicri:regionArea>
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<settlement type="city">Vandoeuvre-lès-Nancy</settlement>
</placeName>
<orgName type="university">Université de Lorraine</orgName>
</affiliation>
</author>
<author>
<name sortKey="Wang, Zhandong" sort="Wang, Zhandong" uniqKey="Wang Z" first="Zhandong" last="Wang">Zhandong Wang</name>
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<nlm:aff id="A3">National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China</nlm:aff>
<country xml:lang="fr">République populaire de Chine</country>
<wicri:regionArea>National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029</wicri:regionArea>
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</affiliation>
</author>
<author>
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