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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">IMPROVEMENT OF THE MODELLING OF THE LOW-TEMPERATURE OXIDATON OF N-BUTANE - STUDY OF THE PRIMARY REACTIONS</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, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex, 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, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex, 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, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex, France</nlm:aff></affiliation></author><author><name sortKey="Tomlin, Alison" sort="Tomlin, Alison" uniqKey="Tomlin A" first="Alison" last="Tomlin">Alison Tomlin</name><affiliation><nlm:aff id="A2">University of Leeds, Leeds LS2 9JT, United Kingdom</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="A3">Laboratoire Structure et Réactivité des Systèmes Moléculaires Complexes, CNRS, Nancy Université, Boulevard des Aiguillettes, BP 70239, 54506 Vandoeuvre-lès-Nancy Cedex, 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, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex, France</nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">22257166</idno><idno type="pmc">3579492</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3579492</idno><idno type="RBID">PMC:3579492</idno><idno type="doi">10.1021/jp211434f</idno><date when="2012">2012</date><idno type="wicri:Area/Pmc/Corpus">000162</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000162</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">IMPROVEMENT OF THE MODELLING OF THE LOW-TEMPERATURE OXIDATON OF N-BUTANE - STUDY OF THE PRIMARY REACTIONS</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, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex, 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, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex, 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, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex, France</nlm:aff></affiliation></author><author><name sortKey="Tomlin, Alison" sort="Tomlin, Alison" uniqKey="Tomlin A" first="Alison" last="Tomlin">Alison Tomlin</name><affiliation><nlm:aff id="A2">University of Leeds, Leeds LS2 9JT, United Kingdom</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="A3">Laboratoire Structure et Réactivité des Systèmes Moléculaires Complexes, CNRS, Nancy Université, Boulevard des Aiguillettes, BP 70239, 54506 Vandoeuvre-lès-Nancy Cedex, 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, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex, France</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">This paper revisits the primary reactions involved in the oxidation of <italic>n</italic>-butane from low to intermediate temperatures (550-800 K) including the negative temperature coefficient (NTC) zone. A model which was automatically generated is used as a starting point and a large number of thermochemical and kinetic data are then re-estimated. The kinetic data of the isomerization of alkylperoxy radicals giving ·QOOH radicals and the subsequent decomposition to give cyclic ethers has been calculated at the CBS-QB3 level of theory. The newly obtained model allows a satisfactory prediction of experimental data recently obtained in a jet-stirred reactor and in rapid compression machines. A considerable improvement of the prediction of the selectivity of cyclic ethers is especially obtained compared to previous models. Linear and global sensitivity analyses have been performed in order to better understand which reactions are of influence in the NTC zone.</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">22257166</article-id><article-id pub-id-type="pmc">3579492</article-id><article-id pub-id-type="doi">10.1021/jp211434f</article-id><article-id pub-id-type="manuscript">EMS51995</article-id><article-categories><subj-group subj-group-type="heading"><subject>Article</subject></subj-group></article-categories><title-group><article-title>IMPROVEMENT OF THE MODELLING OF THE LOW-TEMPERATURE OXIDATON OF N-BUTANE - STUDY OF THE PRIMARY REACTIONS</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">1</xref></contrib><contrib contrib-type="author"><name><surname>SIRJEAN</surname><given-names>Baptiste</given-names></name><xref ref-type="aff" rid="A1">1</xref></contrib><contrib contrib-type="author"><name><surname>FOURNET</surname><given-names>René</given-names></name><xref ref-type="aff" rid="A1">1</xref></contrib><contrib contrib-type="author"><name><surname>TOMLIN</surname><given-names>Alison</given-names></name><xref ref-type="aff" rid="A2">2</xref></contrib><contrib contrib-type="author"><name><surname>RUIZ-LOPEZ</surname><given-names>Manuel</given-names></name><xref ref-type="aff" rid="A3">3</xref></contrib><contrib contrib-type="author"><name><surname>BATTIN-LECLERC</surname><given-names>Frédérique</given-names></name><xref ref-type="aff" rid="A1">1</xref><xref ref-type="corresp" rid="CR1">*</xref></contrib></contrib-group><aff id="A1"><label>1</label>Laboratoire Réactions et Génie des Procédés, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex, France</aff><aff id="A2"><label>2</label>University of Leeds, Leeds LS2 9JT, United Kingdom</aff><aff id="A3"><label>3</label>Laboratoire Structure et Réactivité des Systèmes Moléculaires Complexes, CNRS, Nancy Université, Boulevard des Aiguillettes, BP 70239, 54506 Vandoeuvre-lès-Nancy Cedex, France</aff><author-notes><corresp id="CR1"><label>*</label><email>Frederique.Battin-Leclerc@ensic.inpl-nancy.fr</email>, Tel: 33 3 83175125, Fax: 33 3 83378120</corresp></author-notes><pub-date pub-type="nihms-submitted"><day>15</day><month>2</month><year>2013</year></pub-date><pub-date pub-type="epub"><day>08</day><month>2</month><year>2012</year></pub-date><pub-date pub-type="ppub"><day>21</day><month>6</month><year>2012</year></pub-date><pub-date pub-type="pmc-release"><day>22</day><month>2</month><year>2013</year></pub-date><volume>116</volume><issue>24</issue><fpage>6142</fpage><lpage>6158</lpage><abstract><p id="P1">This paper revisits the primary reactions involved in the oxidation of <italic>n</italic>-butane from low to intermediate temperatures (550-800 K) including the negative temperature coefficient (NTC) zone. A model which was automatically generated is used as a starting point and a large number of thermochemical and kinetic data are then re-estimated. The kinetic data of the isomerization of alkylperoxy radicals giving ·QOOH radicals and the subsequent decomposition to give cyclic ethers has been calculated at the CBS-QB3 level of theory. The newly obtained model allows a satisfactory prediction of experimental data recently obtained in a jet-stirred reactor and in rapid compression machines. A considerable improvement of the prediction of the selectivity of cyclic ethers is especially obtained compared to previous models. Linear and global sensitivity analyses have been performed in order to better understand which reactions are of influence in the NTC zone.</p></abstract></article-meta></front></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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