A detailed kinetic modeling study of toluene oxidation in a premixed laminar flame.
Identifieur interne : 000097 ( PubMed/Corpus ); précédent : 000096; suivant : 000098A detailed kinetic modeling study of toluene oxidation in a premixed laminar flame.
Auteurs : Zhenyu Tian ; William J. Pitz ; René Fournet ; Pierre-Alexander Glaude ; Frédérique Battin-LeclercSource :
- Proceedings of the Combustion Institute. International Symposium on Combustion [ 1540-7489 ] ; 2011.
Abstract
An improved chemical kinetic model for the toluene oxidation based on experimental data obtained in a premixed laminar low-pressure flame with vacuum ultraviolet (VUV) photoionization and molecular beam mass spectrometry (MBMS) techniques has been proposed. The present mechanism consists of 273 species up to chrysene and 1740 reactions. The rate constants of reactions of toluene decomposition, reaction with oxygen, ipso-additions and metatheses with abstraction of phenylic H-atom are updated; new pathways of C4 + C2 species giving benzene and fulvene are added. Based on the experimental observations, combustion intermediates such as fulvenallene, naphtol, methylnaphthalene, acenaphthylene, 2-ethynylnaphthalene, phenanthrene, anthracene, 1-methylphenanthrene, pyrene and chrysene are involved in the present mechanism. The final toluene model leads to an overall satisfactory agreement between the experimentally observed and predicted mole fraction profiles for the major products and most combustion intermediates. The toluene depletion is governed by metathese giving benzyl radicals, ipso-addition forming benzene and metatheses leading to C6H4CH3 radicals. A sensitivity analysis indicates that the unimolecular decomposition via the cleavage of a methyl C-H bond has a strong inhibiting effect, while decomposition via C-C bond breaking, ipso-addition of H-atom to toluene, decomposition of benzyl radicals and reactions related to C6H4CH3 radicals have promoting effect for the consumption of toluene. Moreover, flow rate analysis is performed to illustrate the formation pathways of mono- and polycyclic aromatics.
DOI: 10.1016/j.proci.2010.06.063
PubMed: 23762016
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Pitz</name></author><author><name sortKey="Fournet, Rene" sort="Fournet, Rene" uniqKey="Fournet R" first="René" last="Fournet">René Fournet</name></author><author><name sortKey="Glaude, Pierre Alexander" sort="Glaude, Pierre Alexander" uniqKey="Glaude P" first="Pierre-Alexander" last="Glaude">Pierre-Alexander Glaude</name></author><author><name sortKey="Battin Leclerc, Frederique" sort="Battin Leclerc, Frederique" uniqKey="Battin Leclerc F" first="Frédérique" last="Battin-Leclerc">Frédérique Battin-Leclerc</name></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2011">2011</date><idno type="doi">10.1016/j.proci.2010.06.063</idno><idno type="RBID">pubmed:23762016</idno><idno type="pmid">23762016</idno><idno type="wicri:Area/PubMed/Corpus">000097</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">000097</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">A detailed kinetic modeling study of toluene oxidation in a premixed laminar flame.</title><author><name sortKey="Tian, Zhenyu" sort="Tian, Zhenyu" uniqKey="Tian Z" first="Zhenyu" last="Tian">Zhenyu Tian</name><affiliation><nlm:affiliation>Laboratoire Réactions et Génie des Procédés, CNRS, Nancy Université, ENSIC, 1, rue Grandville, BP 451, 54001 Nancy Cedex, France.</nlm:affiliation></affiliation></author><author><name sortKey="Pitz, William J" sort="Pitz, William J" uniqKey="Pitz W" first="William J" last="Pitz">William J. Pitz</name></author><author><name sortKey="Fournet, Rene" sort="Fournet, Rene" uniqKey="Fournet R" first="René" last="Fournet">René Fournet</name></author><author><name sortKey="Glaude, Pierre Alexander" sort="Glaude, Pierre Alexander" uniqKey="Glaude P" first="Pierre-Alexander" last="Glaude">Pierre-Alexander Glaude</name></author><author><name sortKey="Battin Leclerc, Frederique" sort="Battin Leclerc, Frederique" uniqKey="Battin Leclerc F" first="Frédérique" last="Battin-Leclerc">Frédérique Battin-Leclerc</name></author></analytic><series><title level="j">Proceedings of the Combustion Institute. International Symposium on Combustion</title><idno type="ISSN">1540-7489</idno><imprint><date when="2011" type="published">2011</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">An improved chemical kinetic model for the toluene oxidation based on experimental data obtained in a premixed laminar low-pressure flame with vacuum ultraviolet (VUV) photoionization and molecular beam mass spectrometry (MBMS) techniques has been proposed. The present mechanism consists of 273 species up to chrysene and 1740 reactions. The rate constants of reactions of toluene decomposition, reaction with oxygen, ipso-additions and metatheses with abstraction of phenylic H-atom are updated; new pathways of C4 + C2 species giving benzene and fulvene are added. Based on the experimental observations, combustion intermediates such as fulvenallene, naphtol, methylnaphthalene, acenaphthylene, 2-ethynylnaphthalene, phenanthrene, anthracene, 1-methylphenanthrene, pyrene and chrysene are involved in the present mechanism. The final toluene model leads to an overall satisfactory agreement between the experimentally observed and predicted mole fraction profiles for the major products and most combustion intermediates. The toluene depletion is governed by metathese giving benzyl radicals, ipso-addition forming benzene and metatheses leading to C6H4CH3 radicals. A sensitivity analysis indicates that the unimolecular decomposition via the cleavage of a methyl C-H bond has a strong inhibiting effect, while decomposition via C-C bond breaking, ipso-addition of H-atom to toluene, decomposition of benzyl radicals and reactions related to C6H4CH3 radicals have promoting effect for the consumption of toluene. Moreover, flow rate analysis is performed to illustrate the formation pathways of mono- and polycyclic aromatics.</div></front></TEI><pubmed><MedlineCitation Status="Publisher" Owner="NLM"><PMID Version="1">23762016</PMID><DateCreated><Year>2013</Year><Month>6</Month><Day>13</Day></DateCreated><Article PubModel="Print"><Journal><ISSN IssnType="Print">1540-7489</ISSN><JournalIssue CitedMedium="Print"><Volume>33</Volume><Issue>1</Issue><PubDate><Year>2011</Year><Month>Jan</Month></PubDate></JournalIssue><Title>Proceedings of the Combustion Institute. International Symposium on Combustion</Title><ISOAbbreviation>Proc Combust Inst</ISOAbbreviation></Journal><ArticleTitle>A detailed kinetic modeling study of toluene oxidation in a premixed laminar flame.</ArticleTitle><Pagination><MedlinePgn>233-261</MedlinePgn></Pagination><Abstract><AbstractText>An improved chemical kinetic model for the toluene oxidation based on experimental data obtained in a premixed laminar low-pressure flame with vacuum ultraviolet (VUV) photoionization and molecular beam mass spectrometry (MBMS) techniques has been proposed. The present mechanism consists of 273 species up to chrysene and 1740 reactions. The rate constants of reactions of toluene decomposition, reaction with oxygen, ipso-additions and metatheses with abstraction of phenylic H-atom are updated; new pathways of C4 + C2 species giving benzene and fulvene are added. Based on the experimental observations, combustion intermediates such as fulvenallene, naphtol, methylnaphthalene, acenaphthylene, 2-ethynylnaphthalene, phenanthrene, anthracene, 1-methylphenanthrene, pyrene and chrysene are involved in the present mechanism. The final toluene model leads to an overall satisfactory agreement between the experimentally observed and predicted mole fraction profiles for the major products and most combustion intermediates. The toluene depletion is governed by metathese giving benzyl radicals, ipso-addition forming benzene and metatheses leading to C6H4CH3 radicals. A sensitivity analysis indicates that the unimolecular decomposition via the cleavage of a methyl C-H bond has a strong inhibiting effect, while decomposition via C-C bond breaking, ipso-addition of H-atom to toluene, decomposition of benzyl radicals and reactions related to C6H4CH3 radicals have promoting effect for the consumption of toluene. Moreover, flow rate analysis is performed to illustrate the formation pathways of mono- and polycyclic aromatics.</AbstractText></Abstract><AuthorList><Author><LastName>Tian</LastName><ForeName>Zhenyu</ForeName><Initials>Z</Initials><AffiliationInfo><Affiliation>Laboratoire Réactions et Génie des Procédés, CNRS, Nancy Université, ENSIC, 1, rue Grandville, BP 451, 54001 Nancy Cedex, France.</Affiliation></AffiliationInfo></Author><Author><LastName>Pitz</LastName><ForeName>William J</ForeName><Initials>WJ</Initials></Author><Author><LastName>Fournet</LastName><ForeName>René</ForeName><Initials>R</Initials></Author><Author><LastName>Glaude</LastName><ForeName>Pierre-Alexander</ForeName><Initials>PA</Initials></Author><Author><LastName>Battin-Leclerc</LastName><ForeName>Frédérique</ForeName><Initials>F</Initials></Author></AuthorList><Language>ENG</Language><GrantList><Grant><GrantID>227669</GrantID><Agency>European Research Council</Agency><Country>International</Country></Grant></GrantList><PublicationTypeList><PublicationType UI="">JOURNAL ARTICLE</PublicationType></PublicationTypeList></Article><MedlineJournalInfo><MedlineTA>Proc Combust Inst</MedlineTA><NlmUniqueID>101607410</NlmUniqueID><ISSNLinking>1540-7489</ISSNLinking></MedlineJournalInfo><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">Detailed kinetic modeling</Keyword><Keyword MajorTopicYN="N">PAH</Keyword><Keyword MajorTopicYN="N">Premixed laminar flame</Keyword><Keyword MajorTopicYN="N">Toluene</Keyword></KeywordList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2013</Year><Month>6</Month><Day>14</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2011</Year><Month>1</Month><Day>1</Day><Hour>0</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2011</Year><Month>1</Month><Day>1</Day><Hour>0</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="doi">10.1016/j.proci.2010.06.063</ArticleId><ArticleId IdType="pubmed">23762016</ArticleId><ArticleId IdType="pmc">PMC3677400</ArticleId><ArticleId IdType="mid">EMS53505</ArticleId></ArticleIdList><pmc-dir>nihms</pmc-dir>
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