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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Modeling Study of the Low-Temperature Oxidation of Large Methyl Esters from C<sub>11</sub> to C<sub>19</sub></title><author><name sortKey="Herbinet, Olivier" sort="Herbinet, Olivier" uniqKey="Herbinet O" first="Olivier" last="Herbinet">Olivier Herbinet</name><affiliation><nlm:aff id="A1">Laboratory of Reaction and Process Engineering, Nancy-Université, CNRS UPR-3349, 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">Laboratory of Reaction and Process Engineering, Nancy-Université, CNRS UPR-3349, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex - France</nlm:aff></affiliation></author><author><name sortKey="Hakka, Mohammed Hichem" sort="Hakka, Mohammed Hichem" uniqKey="Hakka M" first="Mohammed Hichem" last="Hakka">Mohammed Hichem Hakka</name><affiliation><nlm:aff id="A1">Laboratory of Reaction and Process Engineering, Nancy-Université, CNRS UPR-3349, 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">Laboratory of Reaction and Process Engineering, Nancy-Université, CNRS UPR-3349, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex - 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">Laboratory of Reaction and Process Engineering, Nancy-Université, CNRS UPR-3349, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex - France</nlm:aff></affiliation></author><author><name sortKey="Nicolle, Andre" sort="Nicolle, Andre" uniqKey="Nicolle A" first="André" last="Nicolle">André Nicolle</name><affiliation><nlm:aff id="A2">IFP, 1 et 4 avenue de Bois-Préau, 92852 Rueil-Malmaison 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">Laboratory of Reaction and Process Engineering, Nancy-Université, CNRS UPR-3349, 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">23814504</idno><idno type="pmc">3695552</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3695552</idno><idno type="RBID">PMC:3695552</idno><idno type="doi">10.1016/j.proci.2010.07.060</idno><date when="2011">2011</date><idno type="wicri:Area/Pmc/Corpus">000152</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000152</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Modeling Study of the Low-Temperature Oxidation of Large Methyl Esters from C<sub>11</sub> to C<sub>19</sub></title><author><name sortKey="Herbinet, Olivier" sort="Herbinet, Olivier" uniqKey="Herbinet O" first="Olivier" last="Herbinet">Olivier Herbinet</name><affiliation><nlm:aff id="A1">Laboratory of Reaction and Process Engineering, Nancy-Université, CNRS UPR-3349, 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">Laboratory of Reaction and Process Engineering, Nancy-Université, CNRS UPR-3349, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex - France</nlm:aff></affiliation></author><author><name sortKey="Hakka, Mohammed Hichem" sort="Hakka, Mohammed Hichem" uniqKey="Hakka M" first="Mohammed Hichem" last="Hakka">Mohammed Hichem Hakka</name><affiliation><nlm:aff id="A1">Laboratory of Reaction and Process Engineering, Nancy-Université, CNRS UPR-3349, 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">Laboratory of Reaction and Process Engineering, Nancy-Université, CNRS UPR-3349, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex - 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">Laboratory of Reaction and Process Engineering, Nancy-Université, CNRS UPR-3349, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex - France</nlm:aff></affiliation></author><author><name sortKey="Nicolle, Andre" sort="Nicolle, Andre" uniqKey="Nicolle A" first="André" last="Nicolle">André Nicolle</name><affiliation><nlm:aff id="A2">IFP, 1 et 4 avenue de Bois-Préau, 92852 Rueil-Malmaison 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">Laboratory of Reaction and Process Engineering, Nancy-Université, CNRS UPR-3349, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex - France</nlm:aff></affiliation></author></analytic><series><title level="j">Proceedings of the Combustion Institute. International Symposium on Combustion</title><idno type="ISSN">1540-7489</idno><idno type="eISSN">1873-2704</idno><imprint><date when="2011">2011</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 low temperature oxidation of large saturated methyl esters really representative of those found in biodiesel fuels has been investigated. Models have been developed for these species and then detailed kinetic mechanisms have been automatically generated using a new extended version of software EXGAS, which includes reactions specific to the chemistry of esters. A model generated for a binary mixture of n-decane and methyl palmitate was used to simulate experimental results obtained in a jet-stirred reactor for this fuel. This model predicts very well the reactivity of the fuel and the mole fraction profiles of most reaction products. This work also shows that a model for a middle size methyl ester such as methyl decanoate predicts fairly well the reactivity and the mole fractions of most species with a substantial decrease in computational time. Large n-alkanes such as n-hexadecane are also good surrogates for reproducing the reactivity of methyl esters, with an important gain in computational time, but they cannot account for the formation of specific products such as unsaturated esters or cyclic ethers with an ester function.</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">101607410</journal-id><journal-id journal-id-type="pubmed-jr-id">41311</journal-id><journal-id journal-id-type="nlm-ta">Proc Combust Inst</journal-id><journal-id journal-id-type="iso-abbrev">Proc Combust Inst</journal-id><journal-title-group><journal-title>Proceedings of the Combustion Institute. International Symposium on Combustion</journal-title></journal-title-group><issn pub-type="ppub">1540-7489</issn><issn pub-type="epub">1873-2704</issn></journal-meta><article-meta><article-id pub-id-type="pmid">23814504</article-id><article-id pub-id-type="pmc">3695552</article-id><article-id pub-id-type="doi">10.1016/j.proci.2010.07.060</article-id><article-id pub-id-type="manuscript">EMS53504</article-id><article-categories><subj-group subj-group-type="heading"><subject>Article</subject></subj-group></article-categories><title-group><article-title>Modeling Study of the Low-Temperature Oxidation of Large Methyl Esters from C<sub>11</sub> to C<sub>19</sub></article-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Herbinet</surname><given-names>Olivier</given-names></name><xref ref-type="aff" rid="A1">1</xref><xref ref-type="corresp" rid="CR1">*</xref></contrib><contrib contrib-type="author"><name><surname>Biet</surname><given-names>Joffrey</given-names></name><xref ref-type="aff" rid="A1">1</xref></contrib><contrib contrib-type="author"><name><surname>Hakka</surname><given-names>Mohammed Hichem</given-names></name><xref ref-type="aff" rid="A1">1</xref></contrib><contrib contrib-type="author"><name><surname>Warth</surname><given-names>Valérie</given-names></name><xref ref-type="aff" rid="A1">1</xref></contrib><contrib contrib-type="author"><name><surname>Glaude</surname><given-names>Pierre Alexandre</given-names></name><xref ref-type="aff" rid="A1">1</xref></contrib><contrib contrib-type="author"><name><surname>Nicolle</surname><given-names>André</given-names></name><xref ref-type="aff" rid="A2">2</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></contrib></contrib-group><aff id="A1"><label>1</label>Laboratory of Reaction and Process Engineering, Nancy-Université, CNRS UPR-3349, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex - France</aff><aff id="A2"><label>2</label>IFP, 1 et 4 avenue de Bois-Préau, 92852 Rueil-Malmaison Cedex - France</aff><author-notes><corresp id="CR1"><label>*</label><bold>Corresponding Author:</bold> Laboratoire Réactions et Génie des Procédés Ecole Nationale Supérieure des Industries Chimiques BP 20451 1 rue Grandville 54001 Nancy, France Tel: +33383175360 Fax: +33383378120 <email>Olivier.Herbinet@ensic.inpl-nancy.fr</email></corresp></author-notes><pub-date pub-type="nihms-submitted"><day>3</day><month>6</month><year>2013</year></pub-date><pub-date pub-type="ppub"><month>1</month><year>2011</year></pub-date><pub-date pub-type="pmc-release"><day>28</day><month>6</month><year>2013</year></pub-date><volume>33</volume><issue>1</issue><fpage>391</fpage><lpage>398</lpage><self-uri xlink:href="http://www.sciencedirect.com/science/article/pii/S1540748910003251"></self-uri><abstract><p id="P1">The modeling of the low temperature oxidation of large saturated methyl esters really representative of those found in biodiesel fuels has been investigated. Models have been developed for these species and then detailed kinetic mechanisms have been automatically generated using a new extended version of software EXGAS, which includes reactions specific to the chemistry of esters. A model generated for a binary mixture of n-decane and methyl palmitate was used to simulate experimental results obtained in a jet-stirred reactor for this fuel. This model predicts very well the reactivity of the fuel and the mole fraction profiles of most reaction products. This work also shows that a model for a middle size methyl ester such as methyl decanoate predicts fairly well the reactivity and the mole fractions of most species with a substantial decrease in computational time. Large n-alkanes such as n-hexadecane are also good surrogates for reproducing the reactivity of methyl esters, with an important gain in computational time, but they cannot account for the formation of specific products such as unsaturated esters or cyclic ethers with an ester function.</p></abstract><kwd-group><kwd>Methyl esters</kwd><kwd>Methyl palmitate</kwd><kwd>Biodiesel fuels</kwd><kwd>Modeling</kwd><kwd>Oxidation</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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