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<record><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><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></affiliation></author><author><name sortKey="Husson, Benoit" sort="Husson, Benoit" uniqKey="Husson B" first="Benoit" last="Husson">Benoit Husson</name><affiliation><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></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><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></affiliation></author><author><name sortKey="Herbinet, Olivier" sort="Herbinet, Olivier" uniqKey="Herbinet O" first="Olivier" last="Herbinet">Olivier Herbinet</name><affiliation><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></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><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></affiliation></author><author><name sortKey="Fournet, Rene" sort="Fournet, Rene" uniqKey="Fournet R" first="René" last="Fournet">René Fournet</name><affiliation><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></affiliation></author><author><name sortKey="Sirjean, Baptiste" sort="Sirjean, Baptiste" uniqKey="Sirjean B" first="Baptiste" last="Sirjean">Baptiste Sirjean</name><affiliation><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></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><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></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><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></affiliation></author><author><name sortKey="Wang, Zhandong" sort="Wang, Zhandong" uniqKey="Wang Z" first="Zhandong" last="Wang">Zhandong Wang</name><affiliation><nlm:aff id="A3">National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China</nlm:aff></affiliation></author><author><name sortKey="Xie, Mingfeng" sort="Xie, Mingfeng" uniqKey="Xie M" first="Mingfeng" last="Xie">Mingfeng Xie</name><affiliation><nlm:aff id="A3">National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China</nlm:aff></affiliation></author><author><name sortKey="Cheng, Zhanjun" sort="Cheng, Zhanjun" uniqKey="Cheng Z" first="Zhanjun" last="Cheng">Zhanjun Cheng</name><affiliation><nlm:aff id="A3">National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China</nlm:aff></affiliation></author><author><name sortKey="Qi, Fei" sort="Qi, Fei" uniqKey="Qi F" first="Fei" last="Qi">Fei Qi</name><affiliation><nlm:aff id="A3">National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China</nlm:aff></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><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000163</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><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></affiliation></author><author><name sortKey="Husson, Benoit" sort="Husson, Benoit" uniqKey="Husson B" first="Benoit" last="Husson">Benoit Husson</name><affiliation><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></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><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></affiliation></author><author><name sortKey="Herbinet, Olivier" sort="Herbinet, Olivier" uniqKey="Herbinet O" first="Olivier" last="Herbinet">Olivier Herbinet</name><affiliation><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></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><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></affiliation></author><author><name sortKey="Fournet, Rene" sort="Fournet, Rene" uniqKey="Fournet R" first="René" last="Fournet">René Fournet</name><affiliation><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></affiliation></author><author><name sortKey="Sirjean, Baptiste" sort="Sirjean, Baptiste" uniqKey="Sirjean B" first="Baptiste" last="Sirjean">Baptiste Sirjean</name><affiliation><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></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><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></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><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></affiliation></author><author><name sortKey="Wang, Zhandong" sort="Wang, Zhandong" uniqKey="Wang Z" first="Zhandong" last="Wang">Zhandong Wang</name><affiliation><nlm:aff id="A3">National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China</nlm:aff></affiliation></author><author><name sortKey="Xie, Mingfeng" sort="Xie, Mingfeng" uniqKey="Xie M" first="Mingfeng" last="Xie">Mingfeng Xie</name><affiliation><nlm:aff id="A3">National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China</nlm:aff></affiliation></author><author><name sortKey="Cheng, Zhanjun" sort="Cheng, Zhanjun" uniqKey="Cheng Z" first="Zhanjun" last="Cheng">Zhanjun Cheng</name><affiliation><nlm:aff id="A3">National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China</nlm:aff></affiliation></author><author><name sortKey="Qi, Fei" sort="Qi, Fei" uniqKey="Qi F" first="Fei" last="Qi">Fei Qi</name><affiliation><nlm:aff id="A3">National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China</nlm:aff></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></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><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><pmc article-type="research-article"><pmc-comment>The publisher of this article does not allow downloading of the full text in XML form.</pmc-comment>
<pmc-dir>properties manuscript</pmc-dir>
<front><journal-meta><journal-id journal-id-type="nlm-journal-id">9890903</journal-id><journal-id journal-id-type="pubmed-jr-id">22920</journal-id><journal-id journal-id-type="nlm-ta">J Phys Chem A</journal-id><journal-id journal-id-type="iso-abbrev">J Phys Chem A</journal-id><journal-title-group><journal-title>The journal of physical chemistry. A</journal-title></journal-title-group><issn pub-type="ppub">1089-5639</issn><issn pub-type="epub">1520-5215</issn></journal-meta><article-meta><article-id pub-id-type="pmid">23181456</article-id><article-id pub-id-type="pmc">3586670</article-id><article-id pub-id-type="doi">10.1021/jp309821z</article-id><article-id pub-id-type="manuscript">EMS52081</article-id><article-categories><subj-group subj-group-type="heading"><subject>Article</subject></subj-group></article-categories><title-group><article-title>Study of the Low Temperature Oxidation of Propane</article-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Cord</surname><given-names>Maximilien</given-names></name><xref ref-type="aff" rid="A1">†</xref></contrib><contrib contrib-type="author"><name><surname>Husson</surname><given-names>Benoit</given-names></name><xref ref-type="aff" rid="A1">†</xref></contrib><contrib contrib-type="author"><name><surname>Huerta</surname><given-names>Juan Carlos Lizardo</given-names></name><xref ref-type="aff" rid="A1">†</xref></contrib><contrib contrib-type="author"><name><surname>Herbinet</surname><given-names>Olivier</given-names></name><xref ref-type="aff" rid="A1">†</xref><xref ref-type="corresp" rid="CR1">*</xref></contrib><contrib contrib-type="author"><name><surname>Glaude</surname><given-names>Pierre-Alexandre</given-names></name><xref ref-type="aff" rid="A1">†</xref></contrib><contrib contrib-type="author"><name><surname>Fournet</surname><given-names>René</given-names></name><xref ref-type="aff" rid="A1">†</xref></contrib><contrib contrib-type="author"><name><surname>Sirjean</surname><given-names>Baptiste</given-names></name><xref ref-type="aff" rid="A1">†</xref></contrib><contrib contrib-type="author"><name><surname>Battin-Leclerc</surname><given-names>Frédérique</given-names></name><xref ref-type="aff" rid="A1">†</xref></contrib><contrib contrib-type="author"><name><surname>Ruiz-Lopez</surname><given-names>Manuel</given-names></name><xref ref-type="aff" rid="A2">‡</xref></contrib><contrib contrib-type="author"><name><surname>Wang</surname><given-names>Zhandong</given-names></name><xref ref-type="aff" rid="A3">§</xref></contrib><contrib contrib-type="author"><name><surname>Xie</surname><given-names>Mingfeng</given-names></name><xref ref-type="aff" rid="A3">§</xref></contrib><contrib contrib-type="author"><name><surname>Cheng</surname><given-names>Zhanjun</given-names></name><xref ref-type="aff" rid="A3">§</xref></contrib><contrib contrib-type="author"><name><surname>Qi</surname><given-names>Fei</given-names></name><xref ref-type="aff" rid="A3">§</xref></contrib></contrib-group><aff id="A1"><label>†</label>Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, ENSIC, BP 20451, 1 rue Grandville, 54000 Nancy, France</aff><aff id="A2"><label>‡</label>Laboratoire Structure et Réactivité des Systèmes Moléculaires Complexes, Université de Lorraine, CNRS, Boulevard des Aiguillettes, BP 70239, 54506 Vandoeuvre-lès-Nancy, France</aff><aff id="A3"><label>§</label>National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China</aff><author-notes><corresp id="CR1"><label>*</label><bold>Corresponding author:</bold> Olivier HERBINET, Laboratoire Réactions et Génie des Procédés, Ecole Nationale Supérieure des Industries Chimiques, BP 20451, 1 rue Grandville, 54000 Nancy, France, Tel: +33 (0)3 83 17 53 60, Fax: +33 (0)3 83 17 81 20, <email>olivier.herbinet@univ-lorraine.fr</email></corresp></author-notes><pub-date pub-type="nihms-submitted"><day>22</day><month>2</month><year>2013</year></pub-date><pub-date pub-type="epub"><day>07</day><month>12</month><year>2012</year></pub-date><pub-date pub-type="ppub"><day>20</day><month>12</month><year>2012</year></pub-date><pub-date pub-type="pmc-release"><day>04</day><month>3</month><year>2013</year></pub-date><volume>116</volume><issue>50</issue><fpage>12214</fpage><lpage>12228</lpage><abstract><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></abstract><funding-group><award-group><funding-source country="International">European Research Council : </funding-source><award-id>227669 || ERC_</award-id></award-group></funding-group></article-meta></front></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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