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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">A Shock Tube and Chemical Kinetic Modeling Study of the Oxidation of 2,5-Dimethylfuran</title><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 (LRGP), Université de Lorraine, CNRS, BP 20451, 1 rue Grandville, 54001 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 (LRGP), Université de Lorraine, CNRS, BP 20451, 1 rue Grandville, 54001 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 (LRGP), Université de Lorraine, CNRS, BP 20451, 1 rue Grandville, 54001 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 (LRGP), Université de Lorraine, CNRS, BP 20451, 1 rue Grandville, 54001 Nancy, France</nlm:aff></affiliation></author><author><name sortKey="Wang, Weijing" sort="Wang, Weijing" uniqKey="Wang W" first="Weijing" last="Wang">Weijing Wang</name><affiliation><nlm:aff id="A2">Department of Mechanical, Aerospace, and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY, USA</nlm:aff></affiliation></author><author><name sortKey="Oehlschlaeger, Matthew A" sort="Oehlschlaeger, Matthew A" uniqKey="Oehlschlaeger M" first="Matthew A." last="Oehlschlaeger">Matthew A. Oehlschlaeger</name><affiliation><nlm:aff id="A2">Department of Mechanical, Aerospace, and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY, USA</nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">23327724</idno><idno type="pmc">3631702</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3631702</idno><idno type="RBID">PMC:3631702</idno><idno type="doi">10.1021/jp308901q</idno><date when="2013">2013</date><idno type="wicri:Area/Pmc/Corpus">000164</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000164</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">A Shock Tube and Chemical Kinetic Modeling Study of the Oxidation of 2,5-Dimethylfuran</title><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 (LRGP), Université de Lorraine, CNRS, BP 20451, 1 rue Grandville, 54001 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 (LRGP), Université de Lorraine, CNRS, BP 20451, 1 rue Grandville, 54001 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 (LRGP), Université de Lorraine, CNRS, BP 20451, 1 rue Grandville, 54001 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 (LRGP), Université de Lorraine, CNRS, BP 20451, 1 rue Grandville, 54001 Nancy, France</nlm:aff></affiliation></author><author><name sortKey="Wang, Weijing" sort="Wang, Weijing" uniqKey="Wang W" first="Weijing" last="Wang">Weijing Wang</name><affiliation><nlm:aff id="A2">Department of Mechanical, Aerospace, and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY, USA</nlm:aff></affiliation></author><author><name sortKey="Oehlschlaeger, Matthew A" sort="Oehlschlaeger, Matthew A" uniqKey="Oehlschlaeger M" first="Matthew A." last="Oehlschlaeger">Matthew A. Oehlschlaeger</name><affiliation><nlm:aff id="A2">Department of Mechanical, Aerospace, and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY, USA</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="2013">2013</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p id="P1">A detailed kinetic model describing the oxidation of 2,5-dimethylfuran (DMF), a potential second-generation biofuel, is proposed. The kinetic model is based upon quantum chemical calculations for the initial DMF consumption reactions and important reactions of intermediates. The model is validated by comparison to new DMF shock tube ignition delay time measurements (over the temperature range 1300 – 1831 K and at nominal pressures of 1 and 4 bar) and the DMF pyrolysis speciation measurements of Lifshitz et al. [J. Phys. Chem. A 102 (52) (1998) 10655-10670] Globally, modeling predictions are in good agreement with the considered experimental targets. In particular, ignition delay times are predicted well by the new model, with model experiment deviations of at most a factor of two, and DMF pyrolysis conversion is predicted well, to within experimental scatter of the Lifshitz et al. data. Additionally, comparisons of measured and model predicted pyrolysis speciation provides validation of theoretically calculated channels for the oxidation of DMF. Sensitivity and reaction flux analyses highlight important reactions as well as the primary reaction pathways responsible for the decomposition of DMF and formation and destruction of key intermediate and product species.</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">23327724</article-id><article-id pub-id-type="pmc">3631702</article-id><article-id pub-id-type="doi">10.1021/jp308901q</article-id><article-id pub-id-type="manuscript">EMS52618</article-id><article-categories><subj-group subj-group-type="heading"><subject>Article</subject></subj-group></article-categories><title-group><article-title>A Shock Tube and Chemical Kinetic Modeling Study of the Oxidation of 2,5-Dimethylfuran</article-title></title-group><contrib-group><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><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">1</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 contrib-type="author"><name><surname>Wang</surname><given-names>Weijing</given-names></name><xref ref-type="aff" rid="A2">2</xref></contrib><contrib contrib-type="author"><name><surname>Oehlschlaeger</surname><given-names>Matthew A.</given-names></name><xref ref-type="aff" rid="A2">2</xref><xref ref-type="corresp" rid="CR1">*</xref></contrib></contrib-group><aff id="A1"><label>1</label>Laboratoire Réactions et Génie des Procédés (LRGP), Université de Lorraine, CNRS, BP 20451, 1 rue Grandville, 54001 Nancy, France</aff><aff id="A2"><label>2</label>Department of Mechanical, Aerospace, and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY, USA</aff><author-notes><corresp id="CR1"><label>*</label>Authors to whom correspondence should be addressed: René Fournet – <email>rene.fournet@univ lorraine.fr</email>, Phone: +33 383175202, Matthew A. Oehlschlaeger – <email>oehlsm@rpi.edu</email>, Phone: 518.276.8115
</corresp></author-notes><pub-date pub-type="nihms-submitted"><day>25</day><month>3</month><year>2013</year></pub-date><pub-date pub-type="epub"><day>31</day><month>1</month><year>2013</year></pub-date><pub-date pub-type="ppub"><day>21</day><month>2</month><year>2013</year></pub-date><pub-date pub-type="pmc-release"><day>22</day><month>4</month><year>2013</year></pub-date><volume>117</volume><issue>7</issue><fpage>1371</fpage><lpage>1392</lpage><abstract><p id="P1">A detailed kinetic model describing the oxidation of 2,5-dimethylfuran (DMF), a potential second-generation biofuel, is proposed. The kinetic model is based upon quantum chemical calculations for the initial DMF consumption reactions and important reactions of intermediates. The model is validated by comparison to new DMF shock tube ignition delay time measurements (over the temperature range 1300 – 1831 K and at nominal pressures of 1 and 4 bar) and the DMF pyrolysis speciation measurements of Lifshitz et al. [J. Phys. Chem. A 102 (52) (1998) 10655-10670] Globally, modeling predictions are in good agreement with the considered experimental targets. In particular, ignition delay times are predicted well by the new model, with model experiment deviations of at most a factor of two, and DMF pyrolysis conversion is predicted well, to within experimental scatter of the Lifshitz et al. data. Additionally, comparisons of measured and model predicted pyrolysis speciation provides validation of theoretically calculated channels for the oxidation of DMF. Sensitivity and reaction flux analyses highlight important reactions as well as the primary reaction pathways responsible for the decomposition of DMF and formation and destruction of key intermediate and product species.</p></abstract><kwd-group><kwd>2,5-dimethylfuran</kwd><kwd>detailed kinetic model</kwd><kwd>shock tube experiments</kwd><kwd>oxidation</kwd><kwd>biofuel</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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