Study of the Low Temperature Oxidation of Propane
Identifieur interne : 000252 ( Ncbi/Merge ); précédent : 000251; suivant : 000253Study 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 :
- The journal of physical chemistry. A [ 1089-5639 ] ; 2012.
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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<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>
</series>
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<profileDesc><textClass></textClass>
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<front><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>
</TEI>
<double pmid="23181456"><pmc><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">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>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Université de Lorraine</orgName>
</affiliation>
</author>
<author><name sortKey="Husson, Benoit" sort="Husson, Benoit" uniqKey="Husson B" first="Benoit" last="Husson">Benoit Husson</name>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Université de Lorraine</orgName>
</affiliation>
</author>
<author><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>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Université de Lorraine</orgName>
</affiliation>
</author>
<author><name sortKey="Herbinet, Olivier" sort="Herbinet, Olivier" uniqKey="Herbinet O" first="Olivier" last="Herbinet">Olivier Herbinet</name>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Université de Lorraine</orgName>
</affiliation>
</author>
<author><name sortKey="Glaude, Pierre Alexandre" sort="Glaude, Pierre Alexandre" uniqKey="Glaude P" first="Pierre-Alexandre" last="Glaude">Pierre-Alexandre Glaude</name>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Université de Lorraine</orgName>
</affiliation>
</author>
<author><name sortKey="Fournet, Rene" sort="Fournet, Rene" uniqKey="Fournet R" first="René" last="Fournet">René Fournet</name>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</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>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Université de Lorraine</orgName>
</affiliation>
</author>
<author><name sortKey="Battin Leclerc, Frederique" sort="Battin Leclerc, Frederique" uniqKey="Battin Leclerc F" first="Frédérique" last="Battin-Leclerc">Frédérique Battin-Leclerc</name>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Université de Lorraine</orgName>
<placeName><settlement type="city">Nancy</settlement>
<region type="region" nuts="2">Grand Est</region>
<region type="region" nuts="2">Lorraine (région)</region>
</placeName>
<orgName type="laboratoire" n="5">Laboratoire réactions et génie des procédés</orgName>
<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>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<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>
<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="Xie, Mingfeng" sort="Xie, Mingfeng" uniqKey="Xie M" first="Mingfeng" last="Xie">Mingfeng Xie</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="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>
</titleStmt>
<publicationStmt><idno type="wicri:source">PMC</idno>
<idno type="pmid">23181456</idno>
<idno type="pmc">3586670</idno>
<idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3586670</idno>
<idno type="RBID">PMC:3586670</idno>
<idno type="doi">10.1021/jp309821z</idno>
<date when="2012">2012</date>
<idno type="wicri:Area/Pmc/Corpus">000163</idno>
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<idno type="wicri:Area/Pmc/Checkpoint">000046</idno>
<idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Checkpoint">000046</idno>
</publicationStmt>
<sourceDesc><biblStruct><analytic><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>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Université de Lorraine</orgName>
</affiliation>
</author>
<author><name sortKey="Husson, Benoit" sort="Husson, Benoit" uniqKey="Husson B" first="Benoit" last="Husson">Benoit Husson</name>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Université de Lorraine</orgName>
</affiliation>
</author>
<author><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>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Université de Lorraine</orgName>
</affiliation>
</author>
<author><name sortKey="Herbinet, Olivier" sort="Herbinet, Olivier" uniqKey="Herbinet O" first="Olivier" last="Herbinet">Olivier Herbinet</name>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Université de Lorraine</orgName>
</affiliation>
</author>
<author><name sortKey="Glaude, Pierre Alexandre" sort="Glaude, Pierre Alexandre" uniqKey="Glaude P" first="Pierre-Alexandre" last="Glaude">Pierre-Alexandre Glaude</name>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Université de Lorraine</orgName>
</affiliation>
</author>
<author><name sortKey="Fournet, Rene" sort="Fournet, Rene" uniqKey="Fournet R" first="René" last="Fournet">René Fournet</name>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</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>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Université de Lorraine</orgName>
</affiliation>
</author>
<author><name sortKey="Battin Leclerc, Frederique" sort="Battin Leclerc, Frederique" uniqKey="Battin Leclerc F" first="Frédérique" last="Battin-Leclerc">Frédérique Battin-Leclerc</name>
<affiliation wicri:level="4"><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>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Université de Lorraine</orgName>
<placeName><settlement type="city">Nancy</settlement>
<region type="region" nuts="2">Grand Est</region>
<region type="region" nuts="2">Lorraine (région)</region>
</placeName>
<orgName type="laboratoire" n="5">Laboratoire réactions et génie des procédés</orgName>
<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>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<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>
<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="Xie, Mingfeng" sort="Xie, Mingfeng" uniqKey="Xie M" first="Mingfeng" last="Xie">Mingfeng Xie</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="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>
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<front><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>
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<author><name sortKey="Wang, Zhandong" sort="Wang, Zhandong" uniqKey="Wang Z" first="Zhandong" last="Wang">Zhandong Wang</name>
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<author><name sortKey="Ruiz Lopez, Manuel" sort="Ruiz Lopez, Manuel" uniqKey="Ruiz Lopez M" first="Manuel" last="Ruiz-Lopez">Manuel Ruiz-Lopez</name>
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<author><name sortKey="Wang, Zhandong" sort="Wang, Zhandong" uniqKey="Wang Z" first="Zhandong" last="Wang">Zhandong Wang</name>
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<author><name sortKey="Xie, Mingfeng" sort="Xie, Mingfeng" uniqKey="Xie M" first="Mingfeng" last="Xie">Mingfeng Xie</name>
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<author><name sortKey="Cheng, Zhanjun" sort="Cheng, Zhanjun" uniqKey="Cheng Z" first="Zhanjun" last="Cheng">Zhanjun Cheng</name>
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<front><div type="abstract" xml:lang="en">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.</div>
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