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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Modeling of the oxidation of methyl esters—Validation for methyl hexanoate, methyl heptanoate, and methyl decanoate in a jet-stirred reactor</title><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, CNRS UPR 3349, Nancy-Université, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, 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, CNRS UPR 3349, Nancy-Université, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France</nlm:aff></affiliation></author><author><name sortKey="Bax, Sarah" sort="Bax, Sarah" uniqKey="Bax S" first="Sarah" last="Bax">Sarah Bax</name><affiliation><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, CNRS UPR 3349, Nancy-Université, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France</nlm:aff></affiliation></author><author><name sortKey="Biet, Joffrey" sort="Biet, Joffrey" uniqKey="Biet J" first="Joffrey" last="Biet">Joffrey Biet</name><affiliation><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, CNRS UPR 3349, Nancy-Université, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France</nlm:aff></affiliation></author><author><name sortKey="Warth, Valerie" sort="Warth, Valerie" uniqKey="Warth V" first="Valérie" last="Warth">Valérie Warth</name><affiliation><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, CNRS UPR 3349, Nancy-Université, ENSIC, 1 rue Grandville, BP 20451, 54001 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 UPR 3349, 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">23710076</idno><idno type="pmc">3662211</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3662211</idno><idno type="RBID">PMC:3662211</idno><idno type="doi">10.1016/j.combustflame.2010.03.012</idno><date when="2010">2010</date><idno type="wicri:Area/Pmc/Corpus">000166</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000166</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Modeling of the oxidation of methyl esters—Validation for methyl hexanoate, methyl heptanoate, and methyl decanoate in a jet-stirred reactor</title><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, CNRS UPR 3349, Nancy-Université, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, 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, CNRS UPR 3349, Nancy-Université, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France</nlm:aff></affiliation></author><author><name sortKey="Bax, Sarah" sort="Bax, Sarah" uniqKey="Bax S" first="Sarah" last="Bax">Sarah Bax</name><affiliation><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, CNRS UPR 3349, Nancy-Université, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France</nlm:aff></affiliation></author><author><name sortKey="Biet, Joffrey" sort="Biet, Joffrey" uniqKey="Biet J" first="Joffrey" last="Biet">Joffrey Biet</name><affiliation><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, CNRS UPR 3349, Nancy-Université, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France</nlm:aff></affiliation></author><author><name sortKey="Warth, Valerie" sort="Warth, Valerie" uniqKey="Warth V" first="Valérie" last="Warth">Valérie Warth</name><affiliation><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, CNRS UPR 3349, Nancy-Université, ENSIC, 1 rue Grandville, BP 20451, 54001 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 UPR 3349, Nancy-Université, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France</nlm:aff></affiliation></author></analytic><series><title level="j">Combustion and flame</title><idno type="ISSN">0010-2180</idno><idno type="eISSN">1556-2921</idno><imprint><date when="2010">2010</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p id="P1">The modeling of the oxidation of methyl esters was investigated and the specific chemistry, which is due to the presence of the ester group in this class of molecules, is described. New reactions and rate parameters were defined and included in the software EXGAS for the automatic generation of kinetic mechanisms. Models generated with EXGAS were successfully validated against data from the literature (oxidation of methyl hexanoate and methyl heptanoate in a jet-stirred reactor) and a new set of experimental results for methyl decanoate. The oxidation of this last species was investigated in a jet-stirred reactor at temperatures from 500 to 1100 K, including the negative temperature coefficient region, under stoichiometric conditions, at a pressure of 1.06 bar and for a residence time of 1.5 s: more than 30 reaction products, including olefins, unsaturated esters, and cyclic ethers, were quantified and successfully simulated. Flow rate analysis showed that reactions pathways for the oxidation of methyl esters in the low-temperature range are similar to that of alkanes.</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">9891739</journal-id><journal-id journal-id-type="pubmed-jr-id">41274</journal-id><journal-id journal-id-type="nlm-ta">Combust Flame</journal-id><journal-id journal-id-type="iso-abbrev">Combust Flame</journal-id><journal-title-group><journal-title>Combustion and flame</journal-title></journal-title-group><issn pub-type="ppub">0010-2180</issn><issn pub-type="epub">1556-2921</issn></journal-meta><article-meta><article-id pub-id-type="pmid">23710076</article-id><article-id pub-id-type="pmc">3662211</article-id><article-id pub-id-type="doi">10.1016/j.combustflame.2010.03.012</article-id><article-id pub-id-type="manuscript">EMS53326</article-id><article-categories><subj-group subj-group-type="heading"><subject>Article</subject></subj-group></article-categories><title-group><article-title>Modeling of the oxidation of methyl esters—Validation for methyl hexanoate, methyl heptanoate, and methyl decanoate in a jet-stirred reactor</article-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Glaude</surname><given-names>Pierre Alexandre</given-names></name><xref ref-type="aff" rid="A1">a</xref></contrib><contrib contrib-type="author"><name><surname>Herbinet</surname><given-names>Olivier</given-names></name><xref ref-type="aff" rid="A1">a</xref><xref ref-type="corresp" rid="CR1">*</xref></contrib><contrib contrib-type="author"><name><surname>Bax</surname><given-names>Sarah</given-names></name><xref ref-type="aff" rid="A1">a</xref></contrib><contrib contrib-type="author"><name><surname>Biet</surname><given-names>Joffrey</given-names></name><xref ref-type="aff" rid="A1">a</xref></contrib><contrib contrib-type="author"><name><surname>Warth</surname><given-names>Valérie</given-names></name><xref ref-type="aff" rid="A1">a</xref></contrib><contrib contrib-type="author"><name><surname>Battin-Leclerc</surname><given-names>Frédérique</given-names></name><xref ref-type="aff" rid="A1">a</xref></contrib></contrib-group><aff id="A1"><label>a</label>Laboratoire Réactions et Génie des Procédés, CNRS UPR 3349, Nancy-Université, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France</aff><author-notes><corresp id="CR1"><label>*</label>Corresponding author : Olivier Herbinet, Laboratoire Réactions et Génie des Procédés, CNRS UPR 3349, Nancy-Université, ENSIC, 1 rue, Grandville, BP 20451, 54001 Nancy Cedex, France. Tel : +33 3 83 17 53 60 ; Fax : +33 3 83 37 81 20, <email>olivier.herbinet@ensic.inpl-nancy.fr</email></corresp></author-notes><pub-date pub-type="nihms-submitted"><day>16</day><month>5</month><year>2013</year></pub-date><pub-date pub-type="ppub"><month>11</month><year>2010</year></pub-date><pub-date pub-type="pmc-release"><day>23</day><month>5</month><year>2013</year></pub-date><volume>157</volume><issue>11</issue><fpage>2035</fpage><lpage>2050</lpage><self-uri xlink:href="http://www.sciencedirect.com/science/article/pii/S0010218010001008"></self-uri><abstract><p id="P1">The modeling of the oxidation of methyl esters was investigated and the specific chemistry, which is due to the presence of the ester group in this class of molecules, is described. New reactions and rate parameters were defined and included in the software EXGAS for the automatic generation of kinetic mechanisms. Models generated with EXGAS were successfully validated against data from the literature (oxidation of methyl hexanoate and methyl heptanoate in a jet-stirred reactor) and a new set of experimental results for methyl decanoate. The oxidation of this last species was investigated in a jet-stirred reactor at temperatures from 500 to 1100 K, including the negative temperature coefficient region, under stoichiometric conditions, at a pressure of 1.06 bar and for a residence time of 1.5 s: more than 30 reaction products, including olefins, unsaturated esters, and cyclic ethers, were quantified and successfully simulated. Flow rate analysis showed that reactions pathways for the oxidation of methyl esters in the low-temperature range are similar to that of alkanes.</p></abstract><kwd-group><kwd>Methyl esters</kwd><kwd>Oxidation</kwd><kwd>Detailed kinetic model</kwd><kwd>Methyl decanoate</kwd><kwd>Methyl heptanoate</kwd><kwd>Methyl hexanoate</kwd></kwd-group><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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