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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Experimental and Modeling Study of the Oxidation of <italic>n</italic>-Butane in a Jet Stirred Reactor using cw-CRDS Measurements</title><author><name sortKey="Bahrini, Chiheb" sort="Bahrini, Chiheb" uniqKey="Bahrini C" first="Chiheb" last="Bahrini">Chiheb Bahrini</name><affiliation><nlm:aff id="A1"> Laboratoire de Réactions et Génie des Procédés, CNRS – Université de Lorraine, ENSIC, 1 rue Grandville 54001 Nancy, France</nlm:aff></affiliation></author><author><name sortKey="Morajkar, Pranay" sort="Morajkar, Pranay" uniqKey="Morajkar P" first="Pranay" last="Morajkar">Pranay Morajkar</name><affiliation><nlm:aff id="A2"> Université Lille Nord de France, PhysicoChimie des Processus de Combustion et de l’Atmosphère – PC2A, UMR 8522, Cité Scientifique, Bât. C11, F – 59650 Villeneuve d’Ascq, France</nlm:aff></affiliation></author><author><name sortKey="Schoemeacker, Coralie" sort="Schoemeacker, Coralie" uniqKey="Schoemeacker C" first="Coralie" last="Schoemeacker">Coralie Schoemeacker</name><affiliation><nlm:aff id="A2"> Université Lille Nord de France, PhysicoChimie des Processus de Combustion et de l’Atmosphère – PC2A, UMR 8522, Cité Scientifique, Bât. C11, F – 59650 Villeneuve d’Ascq, France</nlm:aff></affiliation></author><author><name sortKey="Frottier, Ophelie" sort="Frottier, Ophelie" uniqKey="Frottier O" first="Ophélie" last="Frottier">Ophélie Frottier</name><affiliation><nlm:aff id="A1"> Laboratoire de Réactions et Génie des Procédés, CNRS – Université de Lorraine, ENSIC, 1 rue Grandville 54001 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 de Réactions et Génie des Procédés, CNRS – Université de Lorraine, ENSIC, 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 de Réactions et Génie des Procédés, CNRS – Université de Lorraine, ENSIC, 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 de Réactions et Génie des Procédés, CNRS – Université de Lorraine, ENSIC, 1 rue Grandville 54001 Nancy, France</nlm:aff></affiliation></author><author><name sortKey="Fittschen, Christa" sort="Fittschen, Christa" uniqKey="Fittschen C" first="Christa" last="Fittschen">Christa Fittschen</name><affiliation><nlm:aff id="A2"> Université Lille Nord de France, PhysicoChimie des Processus de Combustion et de l’Atmosphère – PC2A, UMR 8522, Cité Scientifique, Bât. C11, F – 59650 Villeneuve d’Ascq, France</nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">24135810</idno><idno type="pmc">3833050</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3833050</idno><idno type="RBID">PMC:3833050</idno><idno type="doi">10.1039/c3cp53335b</idno><date when="2013">2013</date><idno type="wicri:Area/Pmc/Corpus">000145</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000145</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Experimental and Modeling Study of the Oxidation of <italic>n</italic>-Butane in a Jet Stirred Reactor using cw-CRDS Measurements</title><author><name sortKey="Bahrini, Chiheb" sort="Bahrini, Chiheb" uniqKey="Bahrini C" first="Chiheb" last="Bahrini">Chiheb Bahrini</name><affiliation><nlm:aff id="A1"> Laboratoire de Réactions et Génie des Procédés, CNRS – Université de Lorraine, ENSIC, 1 rue Grandville 54001 Nancy, France</nlm:aff></affiliation></author><author><name sortKey="Morajkar, Pranay" sort="Morajkar, Pranay" uniqKey="Morajkar P" first="Pranay" last="Morajkar">Pranay Morajkar</name><affiliation><nlm:aff id="A2"> Université Lille Nord de France, PhysicoChimie des Processus de Combustion et de l’Atmosphère – PC2A, UMR 8522, Cité Scientifique, Bât. C11, F – 59650 Villeneuve d’Ascq, France</nlm:aff></affiliation></author><author><name sortKey="Schoemeacker, Coralie" sort="Schoemeacker, Coralie" uniqKey="Schoemeacker C" first="Coralie" last="Schoemeacker">Coralie Schoemeacker</name><affiliation><nlm:aff id="A2"> Université Lille Nord de France, PhysicoChimie des Processus de Combustion et de l’Atmosphère – PC2A, UMR 8522, Cité Scientifique, Bât. C11, F – 59650 Villeneuve d’Ascq, France</nlm:aff></affiliation></author><author><name sortKey="Frottier, Ophelie" sort="Frottier, Ophelie" uniqKey="Frottier O" first="Ophélie" last="Frottier">Ophélie Frottier</name><affiliation><nlm:aff id="A1"> Laboratoire de Réactions et Génie des Procédés, CNRS – Université de Lorraine, ENSIC, 1 rue Grandville 54001 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 de Réactions et Génie des Procédés, CNRS – Université de Lorraine, ENSIC, 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 de Réactions et Génie des Procédés, CNRS – Université de Lorraine, ENSIC, 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 de Réactions et Génie des Procédés, CNRS – Université de Lorraine, ENSIC, 1 rue Grandville 54001 Nancy, France</nlm:aff></affiliation></author><author><name sortKey="Fittschen, Christa" sort="Fittschen, Christa" uniqKey="Fittschen C" first="Christa" last="Fittschen">Christa Fittschen</name><affiliation><nlm:aff id="A2"> Université Lille Nord de France, PhysicoChimie des Processus de Combustion et de l’Atmosphère – PC2A, UMR 8522, Cité Scientifique, Bât. C11, F – 59650 Villeneuve d’Ascq, France</nlm:aff></affiliation></author></analytic><series><title level="j">Physical chemistry chemical physics : PCCP</title><idno type="ISSN">1463-9076</idno><idno type="eISSN">1463-9084</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">The gas-phase oxidation of <italic>n</italic>-butane has been studied in an atmospheric jet-stirred reactor (JSR) at temperatures up to 950 K. For the first time, continuous wave cavity ring-down spectroscopy (cw-CRDS) in the near-infrared has been used, together with gas chromatography (GC), to analyze the products formed during the oxidation. In addition to the quantification of formaldehyde and water, which is always difficult by GC, cw-CRDS allowed as well the quantification of hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>). A comparison of the obtained mole fraction temperature profiles with simulations using a detailed gas-phase mechanism shows a good agreement at temperatures below 750 K, but an overestimation of the overall reactivity above this temperature. Also, a strong overestimation was found for the H<sub>2</sub>O<sub>2</sub> mole fraction at the higher temperatures. In order to improve the agreement between model and experimental results, two modifications have been implemented to the model: (a) the rate constant for the decomposition of H<sub>2</sub>O<sub>2</sub> (+M) ↔ 2 OH (+M) has been updated to the value recently proposed by Troe (<italic>Combust. Flame</italic>, 2011, 158, 594-601) and (b) a temperature dependant heterogeneous destruction of H<sub>2</sub>O<sub>2</sub> on the hot reactor walls with assumed rate parameters has been added. The improvement (a) slows down the overall reactivity at higher temperatures, but has a negligible impact on the maximal H<sub>2</sub>O<sub>2</sub> mole fraction. Improvement (b) has also a small impact on the overall reactivity at higher temperatures, but a large effect on maximal H<sub>2</sub>O<sub>2</sub> mole fraction. Both modifications lead to an improved agreement between model and experiment for the oxidation of n-butane in a JSR at temperatures above 750 K.</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">100888160</journal-id><journal-id journal-id-type="pubmed-jr-id">32386</journal-id><journal-id journal-id-type="nlm-ta">Phys Chem Chem Phys</journal-id><journal-id journal-id-type="iso-abbrev">Phys Chem Chem Phys</journal-id><journal-title-group><journal-title>Physical chemistry chemical physics : PCCP</journal-title></journal-title-group><issn pub-type="ppub">1463-9076</issn><issn pub-type="epub">1463-9084</issn></journal-meta><article-meta><article-id pub-id-type="pmid">24135810</article-id><article-id pub-id-type="pmc">3833050</article-id><article-id pub-id-type="doi">10.1039/c3cp53335b</article-id><article-id pub-id-type="manuscript">EMS55568</article-id><article-categories><subj-group subj-group-type="heading"><subject>Article</subject></subj-group></article-categories><title-group><article-title>Experimental and Modeling Study of the Oxidation of <italic>n</italic>-Butane in a Jet Stirred Reactor using cw-CRDS Measurements</article-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Bahrini</surname><given-names>Chiheb</given-names></name><xref ref-type="aff" rid="A1">1</xref></contrib><contrib contrib-type="author"><name><surname>Morajkar</surname><given-names>Pranay</given-names></name><xref ref-type="aff" rid="A2">2</xref></contrib><contrib contrib-type="author"><name><surname>Schoemeacker</surname><given-names>Coralie</given-names></name><xref ref-type="aff" rid="A2">2</xref></contrib><contrib contrib-type="author"><name><surname>Frottier</surname><given-names>Ophélie</given-names></name><xref ref-type="aff" rid="A1">1</xref></contrib><contrib contrib-type="author"><name><surname>Herbinet</surname><given-names>Olivier</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>Battin-Leclerc</surname><given-names>Frédérique</given-names></name><xref ref-type="aff" rid="A1">1</xref></contrib><contrib contrib-type="author"><name><surname>Fittschen</surname><given-names>Christa</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 de Réactions et Génie des Procédés, CNRS – Université de Lorraine, ENSIC, 1 rue Grandville 54001 Nancy, France</aff><aff id="A2"><label>2</label> Université Lille Nord de France, PhysicoChimie des Processus de Combustion et de l’Atmosphère – PC2A, UMR 8522, Cité Scientifique, Bât. C11, F – 59650 Villeneuve d’Ascq, France</aff><author-notes><corresp id="CR1"><label>*</label>Corresponding author: Christa Fittschen (<email>christa.fittschen@univ-lille1.fr</email>), Tel: ++ 33 3 20 33 72 66, Fax: ++ 33 3 20 43 69 77</corresp></author-notes><pub-date pub-type="nihms-submitted"><day>4</day><month>11</month><year>2013</year></pub-date><pub-date pub-type="epub"><day>17</day><month>10</month><year>2013</year></pub-date><pub-date pub-type="ppub"><day>7</day><month>12</month><year>2013</year></pub-date><pub-date pub-type="pmc-release"><day>07</day><month>12</month><year>2013</year></pub-date><volume>15</volume><issue>45</issue><elocation-id>10.1039/c3cp53335b</elocation-id><abstract><p id="P1">The gas-phase oxidation of <italic>n</italic>-butane has been studied in an atmospheric jet-stirred reactor (JSR) at temperatures up to 950 K. For the first time, continuous wave cavity ring-down spectroscopy (cw-CRDS) in the near-infrared has been used, together with gas chromatography (GC), to analyze the products formed during the oxidation. In addition to the quantification of formaldehyde and water, which is always difficult by GC, cw-CRDS allowed as well the quantification of hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>). A comparison of the obtained mole fraction temperature profiles with simulations using a detailed gas-phase mechanism shows a good agreement at temperatures below 750 K, but an overestimation of the overall reactivity above this temperature. Also, a strong overestimation was found for the H<sub>2</sub>O<sub>2</sub> mole fraction at the higher temperatures. In order to improve the agreement between model and experimental results, two modifications have been implemented to the model: (a) the rate constant for the decomposition of H<sub>2</sub>O<sub>2</sub> (+M) ↔ 2 OH (+M) has been updated to the value recently proposed by Troe (<italic>Combust. Flame</italic>, 2011, 158, 594-601) and (b) a temperature dependant heterogeneous destruction of H<sub>2</sub>O<sub>2</sub> on the hot reactor walls with assumed rate parameters has been added. The improvement (a) slows down the overall reactivity at higher temperatures, but has a negligible impact on the maximal H<sub>2</sub>O<sub>2</sub> mole fraction. Improvement (b) has also a small impact on the overall reactivity at higher temperatures, but a large effect on maximal H<sub>2</sub>O<sub>2</sub> mole fraction. Both modifications lead to an improved agreement between model and experiment for the oxidation of n-butane in a JSR at temperatures above 750 K.</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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