LrgpV1, PubMed, Corpus, bibRecord, 000070

Improvement of the modeling of the low-temperature oxidation of n-butane: study of the primary reactions.

Identifieur interne : 000070 ( PubMed/Corpus ); précédent : 000069; suivant : 000071

Improvement of the modeling of the low-temperature oxidation of n-butane: study of the primary reactions.

Auteurs : Maximilien Cord ; Baptiste Sirjean ; René Fournet ; Alison Tomlin ; Manuel Ruiz-Lopez ; Frédérique Battin-Leclerc

Source :

The journal of physical chemistry. A [ 1520-5215 ] ; 2012.

RBID : pubmed:22257166

English descriptors

KwdEn :
- Butanes (chemistry), Ethers, Cyclic (chemical synthesis), Ethers, Cyclic (chemistry), Free Radicals (chemistry), Kinetics, Models, Molecular, Oxidation-Reduction, Temperature.
MESH :
- chemical , chemical synthesis : Ethers, Cyclic.
- chemical , chemistry : Butanes, Ethers, Cyclic, Free Radicals.
- Kinetics, Models, Molecular, Oxidation-Reduction, Temperature.

Abstract

This paper revisits the primary reactions involved in the oxidation of n-butane from low to intermediate temperatures (550-800 K) including the negative temperature coefficient (NTC) zone. A model that was automatically generated is used as a starting point and a large number of thermochemical and kinetic data are then re-estimated. The kinetic data of the isomerization of alkylperoxy radicals giving (•)QOOH radicals and the subsequent decomposition to give cyclic ethers has been calculated at the CBS-QB3 level of theory. The newly obtained model allows a satisfactory prediction of experimental data recently obtained in a jet-stirred reactor and in rapid compression machines. A considerable improvement of the prediction of the selectivity of cyclic ethers is especially obtained compared to previous models. Linear and global sensitivity analyses have been performed to better understand which reactions are of influence in the NTC zone.

DOI: 10.1021/jp211434f
PubMed: 22257166

Links to Exploration step

pubmed:22257166

Le document en format XML

<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Improvement of the modeling of the low-temperature oxidation of n-butane: study of the primary reactions.</title>
<author><name sortKey="Cord, Maximilien" sort="Cord, Maximilien" uniqKey="Cord M" first="Maximilien" last="Cord">Maximilien Cord</name>
<affiliation><nlm:affiliation>Laboratoire Réactions et Génie des Procédés, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex, France.</nlm:affiliation>
</affiliation>
</author>
<author><name sortKey="Sirjean, Baptiste" sort="Sirjean, Baptiste" uniqKey="Sirjean B" first="Baptiste" last="Sirjean">Baptiste Sirjean</name>
</author>
<author><name sortKey="Fournet, Rene" sort="Fournet, Rene" uniqKey="Fournet R" first="René" last="Fournet">René Fournet</name>
</author>
<author><name sortKey="Tomlin, Alison" sort="Tomlin, Alison" uniqKey="Tomlin A" first="Alison" last="Tomlin">Alison Tomlin</name>
</author>
<author><name sortKey="Ruiz Lopez, Manuel" sort="Ruiz Lopez, Manuel" uniqKey="Ruiz Lopez M" first="Manuel" last="Ruiz-Lopez">Manuel Ruiz-Lopez</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="2012">2012</date>
<idno type="doi">10.1021/jp211434f</idno>
<idno type="RBID">pubmed:22257166</idno>
<idno type="pmid">22257166</idno>
<idno type="wicri:Area/PubMed/Corpus">000070</idno>
<idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">000070</idno>
</publicationStmt>
<sourceDesc><biblStruct><analytic><title xml:lang="en">Improvement of the modeling of the low-temperature oxidation of n-butane: study of the primary reactions.</title>
<author><name sortKey="Cord, Maximilien" sort="Cord, Maximilien" uniqKey="Cord M" first="Maximilien" last="Cord">Maximilien Cord</name>
<affiliation><nlm:affiliation>Laboratoire Réactions et Génie des Procédés, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex, France.</nlm:affiliation>
</affiliation>
</author>
<author><name sortKey="Sirjean, Baptiste" sort="Sirjean, Baptiste" uniqKey="Sirjean B" first="Baptiste" last="Sirjean">Baptiste Sirjean</name>
</author>
<author><name sortKey="Fournet, Rene" sort="Fournet, Rene" uniqKey="Fournet R" first="René" last="Fournet">René Fournet</name>
</author>
<author><name sortKey="Tomlin, Alison" sort="Tomlin, Alison" uniqKey="Tomlin A" first="Alison" last="Tomlin">Alison Tomlin</name>
</author>
<author><name sortKey="Ruiz Lopez, Manuel" sort="Ruiz Lopez, Manuel" uniqKey="Ruiz Lopez M" first="Manuel" last="Ruiz-Lopez">Manuel Ruiz-Lopez</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">The journal of physical chemistry. A</title>
<idno type="eISSN">1520-5215</idno>
<imprint><date when="2012" type="published">2012</date>
</imprint>
</series>
</biblStruct>
</sourceDesc>
</fileDesc>
<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Butanes (chemistry)</term>
<term>Ethers, Cyclic (chemical synthesis)</term>
<term>Ethers, Cyclic (chemistry)</term>
<term>Free Radicals (chemistry)</term>
<term>Kinetics</term>
<term>Models, Molecular</term>
<term>Oxidation-Reduction</term>
<term>Temperature</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="chemical synthesis" xml:lang="en"><term>Ethers, Cyclic</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Butanes</term>
<term>Ethers, Cyclic</term>
<term>Free Radicals</term>
</keywords>
<keywords scheme="MESH" xml:lang="en"><term>Kinetics</term>
<term>Models, Molecular</term>
<term>Oxidation-Reduction</term>
<term>Temperature</term>
</keywords>
</textClass>
</profileDesc>
</teiHeader>
<front><div type="abstract" xml:lang="en">This paper revisits the primary reactions involved in the oxidation of n-butane from low to intermediate temperatures (550-800 K) including the negative temperature coefficient (NTC) zone. A model that was automatically generated is used as a starting point and a large number of thermochemical and kinetic data are then re-estimated. The kinetic data of the isomerization of alkylperoxy radicals giving (•)QOOH radicals and the subsequent decomposition to give cyclic ethers has been calculated at the CBS-QB3 level of theory. The newly obtained model allows a satisfactory prediction of experimental data recently obtained in a jet-stirred reactor and in rapid compression machines. A considerable improvement of the prediction of the selectivity of cyclic ethers is especially obtained compared to previous models. Linear and global sensitivity analyses have been performed to better understand which reactions are of influence in the NTC zone.</div>
</front>
</TEI>
<pubmed><MedlineCitation Owner="NLM" Status="MEDLINE"><PMID Version="1">22257166</PMID>
<DateCreated><Year>2012</Year>
<Month>06</Month>
<Day>21</Day>
</DateCreated>
<DateCompleted><Year>2012</Year>
<Month>10</Month>
<Day>29</Day>
</DateCompleted>
<DateRevised><Year>2015</Year>
<Month>01</Month>
<Day>28</Day>
</DateRevised>
<Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1520-5215</ISSN>
<JournalIssue CitedMedium="Internet"><Volume>116</Volume>
<Issue>24</Issue>
<PubDate><Year>2012</Year>
<Month>Jun</Month>
<Day>21</Day>
</PubDate>
</JournalIssue>
<Title>The journal of physical chemistry. A</Title>
<ISOAbbreviation>J Phys Chem A</ISOAbbreviation>
</Journal>
<ArticleTitle>Improvement of the modeling of the low-temperature oxidation of n-butane: study of the primary reactions.</ArticleTitle>
<Pagination><MedlinePgn>6142-58</MedlinePgn>
</Pagination>
<ELocationID EIdType="doi" ValidYN="Y">10.1021/jp211434f</ELocationID>
<Abstract><AbstractText>This paper revisits the primary reactions involved in the oxidation of n-butane from low to intermediate temperatures (550-800 K) including the negative temperature coefficient (NTC) zone. A model that was automatically generated is used as a starting point and a large number of thermochemical and kinetic data are then re-estimated. The kinetic data of the isomerization of alkylperoxy radicals giving (•)QOOH radicals and the subsequent decomposition to give cyclic ethers has been calculated at the CBS-QB3 level of theory. The newly obtained model allows a satisfactory prediction of experimental data recently obtained in a jet-stirred reactor and in rapid compression machines. A considerable improvement of the prediction of the selectivity of cyclic ethers is especially obtained compared to previous models. Linear and global sensitivity analyses have been performed to better understand which reactions are of influence in the NTC zone.</AbstractText>
</Abstract>
<AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Cord</LastName>
<ForeName>Maximilien</ForeName>
<Initials>M</Initials>
<AffiliationInfo><Affiliation>Laboratoire Réactions et Génie des Procédés, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex, France.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Sirjean</LastName>
<ForeName>Baptiste</ForeName>
<Initials>B</Initials>
</Author>
<Author ValidYN="Y"><LastName>Fournet</LastName>
<ForeName>René</ForeName>
<Initials>R</Initials>
</Author>
<Author ValidYN="Y"><LastName>Tomlin</LastName>
<ForeName>Alison</ForeName>
<Initials>A</Initials>
</Author>
<Author ValidYN="Y"><LastName>Ruiz-Lopez</LastName>
<ForeName>Manuel</ForeName>
<Initials>M</Initials>
</Author>
<Author ValidYN="Y"><LastName>Battin-Leclerc</LastName>
<ForeName>Frédérique</ForeName>
<Initials>F</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>
</PublicationTypeList>
<ArticleDate DateType="Electronic"><Year>2012</Year>
<Month>02</Month>
<Day>08</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="D002073">Butanes</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="D004988">Ethers, Cyclic</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>0</RegistryNumber>
<NameOfSubstance UI="D005609">Free Radicals</NameOfSubstance>
</Chemical>
<Chemical><RegistryNumber>6LV4FOR43R</RegistryNumber>
<NameOfSubstance UI="C046888">butane</NameOfSubstance>
</Chemical>
</ChemicalList>
<CitationSubset>IM</CitationSubset>
<CommentsCorrectionsList><CommentsCorrections RefType="Cites"><RefSource>Phys Chem Chem Phys. 2011 Jan 7;13(1):296-308</RefSource>
<PMID Version="1">21031192</PMID>
</CommentsCorrections>
<CommentsCorrections RefType="Cites"><RefSource>J Phys Chem A. 2011 Apr 21;115(15):3301-25</RefSource>
<PMID Version="1">21446694</PMID>
</CommentsCorrections>
</CommentsCorrectionsList>
<MeshHeadingList><MeshHeading><DescriptorName MajorTopicYN="N" UI="D002073">Butanes</DescriptorName>
<QualifierName MajorTopicYN="Y" UI="Q000737">chemistry</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName MajorTopicYN="N" UI="D004988">Ethers, Cyclic</DescriptorName>
<QualifierName MajorTopicYN="N" UI="Q000138">chemical synthesis</QualifierName>
<QualifierName MajorTopicYN="N" UI="Q000737">chemistry</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName MajorTopicYN="N" UI="D005609">Free Radicals</DescriptorName>
<QualifierName MajorTopicYN="N" UI="Q000737">chemistry</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName MajorTopicYN="N" UI="D007700">Kinetics</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName MajorTopicYN="N" UI="D008958">Models, Molecular</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName MajorTopicYN="N" UI="D010084">Oxidation-Reduction</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName MajorTopicYN="Y" UI="D013696">Temperature</DescriptorName>
</MeshHeading>
</MeshHeadingList>
<OtherID Source="NLM">EMS51995</OtherID>
<OtherID Source="NLM">PMC3579492</OtherID>
</MedlineCitation>
<PubmedData><History><PubMedPubDate PubStatus="aheadofprint"><Year>2012</Year>
<Month>2</Month>
<Day>8</Day>
</PubMedPubDate>
<PubMedPubDate PubStatus="entrez"><Year>2012</Year>
<Month>1</Month>
<Day>20</Day>
<Hour>6</Hour>
<Minute>0</Minute>
</PubMedPubDate>
<PubMedPubDate PubStatus="pubmed"><Year>2012</Year>
<Month>1</Month>
<Day>20</Day>
<Hour>6</Hour>
<Minute>0</Minute>
</PubMedPubDate>
<PubMedPubDate PubStatus="medline"><Year>2012</Year>
<Month>10</Month>
<Day>30</Day>
<Hour>6</Hour>
<Minute>0</Minute>
</PubMedPubDate>
</History>
<PublicationStatus>ppublish</PublicationStatus>
<ArticleIdList><ArticleId IdType="doi">10.1021/jp211434f</ArticleId>
<ArticleId IdType="pubmed">22257166</ArticleId>
<ArticleId IdType="pmc">PMC3579492</ArticleId>
<ArticleId IdType="mid">EMS51995</ArticleId>
</ArticleIdList>
</PubmedData>
</pubmed>
</record>

Pour manipuler ce document sous Unix (Dilib)

EXPLOR_STEP=$WICRI_ROOT/Wicri/Lorraine/explor/LrgpV1/Data/PubMed/Corpus

HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000070 | SxmlIndent | more

HfdSelect -h $EXPLOR_AREA/Data/PubMed/Corpus/biblio.hfd -nk 000070 | SxmlIndent | more

Pour mettre un lien sur cette page dans le réseau Wicri

{{Explor lien
   |wiki=    Wicri/Lorraine
   |area=    LrgpV1
   |flux=    PubMed
   |étape=   Corpus
   |type=    RBID
   |clé=     pubmed:22257166
   |texte=   Improvement of the modeling of the low-temperature oxidation of n-butane: study of the primary reactions.
}}

Pour générer des pages wiki

HfdIndexSelect -h $EXPLOR_AREA/Data/PubMed/Corpus/RBID.i   -Sk "pubmed:22257166" \
       | HfdSelect -Kh $EXPLOR_AREA/Data/PubMed/Corpus/biblio.hfd   \
       | NlmPubMed2Wicri -a LrgpV1

This area was generated with Dilib version V0.6.32.
Data generation: Sat Nov 11 15:47:48 2017. Site generation: Wed Mar 6 23:31:34 2024

	Serveur d'exploration sur le LRGP
	Attention, ce site est en cours de développement ! Attention, site généré par des moyens informatiques à partir de corpus bruts. Les informations ne sont donc pas validées.

Serveur d'exploration sur le LRGP

Improvement of the modeling of the low-temperature oxidation of n-butane: study of the primary reactions.

Improvement of the modeling of the low-temperature oxidation of n-butane: study of the primary reactions.

Source :

English descriptors

Abstract

Links to Exploration step

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri

Pour générer des pages wiki