Shock tube and chemical kinetic modeling study of the oxidation of 2,5-dimethylfuran.
Identifieur interne : 000049 ( PubMed/Checkpoint ); précédent : 000048; suivant : 000050Shock tube and chemical kinetic modeling study of the oxidation of 2,5-dimethylfuran.
Auteurs : Baptiste Sirjean [France] ; René Fournet ; Pierre-Alexandre Glaude ; Frédérique Battin-Leclerc [France] ; Weijing Wang ; Matthew A. OehlschlaegerSource :
- The journal of physical chemistry. A [ 1520-5215 ] ; 2013.
Descripteurs français
- KwdFr :
- MESH :
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Furans.
- Kinetics, Models, Chemical, Oxidation-Reduction.
Abstract
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 1998 , 102 ( 52 ), 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 2, 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.
DOI: 10.1021/jp308901q
PubMed: 23327724
Affiliations:
- France
- Grand Est, Lorraine (région)
- Nancy
- Centre national de la recherche scientifique, Laboratoire réactions et génie des procédés, Université de Lorraine
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pubmed:23327724Le document en format XML
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Oehlschlaeger</name></author></analytic><series><title level="j">The journal of physical chemistry. A</title><idno type="eISSN">1520-5215</idno><imprint><date when="2013" type="published">2013</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Furans (chemistry)</term><term>Kinetics</term><term>Models, Chemical</term><term>Oxidation-Reduction</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Cinétique</term><term>Furanes ()</term><term>Modèles chimiques</term><term>Oxydoréduction</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Furans</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Kinetics</term><term>Models, Chemical</term><term>Oxidation-Reduction</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Cinétique</term><term>Furanes</term><term>Modèles chimiques</term><term>Oxydoréduction</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">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 1998 , 102 ( 52 ), 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 2, 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.</div></front></TEI><pubmed><MedlineCitation Owner="NLM" Status="MEDLINE"><PMID Version="1">23327724</PMID><DateCreated><Year>2013</Year><Month>02</Month><Day>21</Day></DateCreated><DateCompleted><Year>2013</Year><Month>08</Month><Day>20</Day></DateCompleted><DateRevised><Year>2015</Year><Month>02</Month><Day>19</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1520-5215</ISSN><JournalIssue CitedMedium="Internet"><Volume>117</Volume><Issue>7</Issue><PubDate><Year>2013</Year><Month>Feb</Month><Day>21</Day></PubDate></JournalIssue><Title>The journal of physical chemistry. A</Title><ISOAbbreviation>J Phys Chem A</ISOAbbreviation></Journal><ArticleTitle>Shock tube and chemical kinetic modeling study of the oxidation of 2,5-dimethylfuran.</ArticleTitle><Pagination><MedlinePgn>1371-92</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1021/jp308901q</ELocationID><Abstract><AbstractText>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 1998 , 102 ( 52 ), 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 2, 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.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Sirjean</LastName><ForeName>Baptiste</ForeName><Initials>B</Initials><AffiliationInfo><Affiliation>Laboratoire Réactions et Génie des Procédés (LRGP), Université de Lorraine, CNRS, BP 20451, 1 rue Grandville, 54001 Nancy, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Fournet</LastName><ForeName>René</ForeName><Initials>R</Initials></Author><Author ValidYN="Y"><LastName>Glaude</LastName><ForeName>Pierre-Alexandre</ForeName><Initials>PA</Initials></Author><Author ValidYN="Y"><LastName>Battin-Leclerc</LastName><ForeName>Frédérique</ForeName><Initials>F</Initials></Author><Author ValidYN="Y"><LastName>Wang</LastName><ForeName>Weijing</ForeName><Initials>W</Initials></Author><Author ValidYN="Y"><LastName>Oehlschlaeger</LastName><ForeName>Matthew A</ForeName><Initials>MA</Initials></Author></AuthorList><Language>eng</Language><GrantList CompleteYN="Y"><Grant><GrantID>227669</GrantID><Agency>European Research Council</Agency><Country>International</Country></Grant></GrantList><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType><PublicationType UI="D013485">Research Support, Non-U.S. Gov't</PublicationType><PublicationType UI="D013486">Research Support, U.S. Gov't, Non-P.H.S.</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2013</Year><Month>01</Month><Day>31</Day></ArticleDate></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Phys Chem A</MedlineTA><NlmUniqueID>9890903</NlmUniqueID><ISSNLinking>1089-5639</ISSNLinking></MedlineJournalInfo><ChemicalList><Chemical><RegistryNumber>0</RegistryNumber><NameOfSubstance UI="D005663">Furans</NameOfSubstance></Chemical><Chemical><RegistryNumber>DR5HL9OJ7Y</RegistryNumber><NameOfSubstance UI="C037555">2,5-dimethylfuran</NameOfSubstance></Chemical></ChemicalList><CitationSubset>IM</CitationSubset><CommentsCorrectionsList><CommentsCorrections RefType="Cites"><RefSource>Curr Opin Biotechnol. 2007 Jun;18(3):220-7</RefSource><PMID Version="1">17462877</PMID></CommentsCorrections><CommentsCorrections RefType="Cites"><RefSource>Nature. 2007 Jun 21;447(7147):982-5</RefSource><PMID Version="1">17581580</PMID></CommentsCorrections><CommentsCorrections RefType="Cites"><RefSource>Nature. 2008 Jan 3;451(7174):86-9</RefSource><PMID Version="1">18172501</PMID></CommentsCorrections><CommentsCorrections RefType="Cites"><RefSource>Angew Chem Int Ed Engl. 2008;47(41):7924-6</RefSource><PMID Version="1">18671312</PMID></CommentsCorrections><CommentsCorrections RefType="Cites"><RefSource>Phys Chem Chem Phys. 2013 Jan 14;15(2):596-611</RefSource><PMID Version="1">23183719</PMID></CommentsCorrections><CommentsCorrections RefType="Cites"><RefSource>J Phys Chem A. 2009 Apr 30;113(17):5128-37</RefSource><PMID Version="1">19331407</PMID></CommentsCorrections><CommentsCorrections RefType="Cites"><RefSource>J Phys Chem A. 2011 Aug 18;115(32):8877-88</RefSource><PMID Version="1">21678967</PMID></CommentsCorrections><CommentsCorrections RefType="Cites"><RefSource>J Phys Chem A. 2012 Jun 28;116(25):6675-84</RefSource><PMID Version="1">22650318</PMID></CommentsCorrections><CommentsCorrections RefType="Cites"><RefSource>J Phys Chem A. 2008 Oct 30;112(43):10843-55</RefSource><PMID Version="1">18828580</PMID></CommentsCorrections></CommentsCorrectionsList><MeshHeadingList><MeshHeading><DescriptorName MajorTopicYN="N" UI="D005663">Furans</DescriptorName><QualifierName MajorTopicYN="Y" UI="Q000737">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D007700">Kinetics</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="Y" UI="D008956">Models, Chemical</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D010084">Oxidation-Reduction</DescriptorName></MeshHeading></MeshHeadingList><OtherID Source="NLM">EMS52618</OtherID><OtherID Source="NLM">PMC3631702</OtherID></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="aheadofprint"><Year>2013</Year><Month>1</Month><Day>31</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2013</Year><Month>1</Month><Day>19</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2013</Year><Month>1</Month><Day>19</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate 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last="Glaude">Pierre-Alexandre Glaude</name><name sortKey="Oehlschlaeger, Matthew A" sort="Oehlschlaeger, Matthew A" uniqKey="Oehlschlaeger M" first="Matthew A" last="Oehlschlaeger">Matthew A. Oehlschlaeger</name><name sortKey="Wang, Weijing" sort="Wang, Weijing" uniqKey="Wang W" first="Weijing" last="Wang">Weijing Wang</name></noCountry><country name="France"><region name="Grand Est"><name sortKey="Sirjean, Baptiste" sort="Sirjean, Baptiste" uniqKey="Sirjean B" first="Baptiste" last="Sirjean">Baptiste Sirjean</name></region><name sortKey="Battin Leclerc, Frederique" sort="Battin Leclerc, Frederique" uniqKey="Battin Leclerc F" first="Frédérique" last="Battin-Leclerc">Frédérique Battin-Leclerc</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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