IMPROVEMENT OF THE MODELLING OF THE LOW-TEMPERATURE OXIDATON OF N-BUTANE - STUDY OF THE PRIMARY REACTIONS
Identifieur interne : 000864 ( Main/Exploration ); précédent : 000863; suivant : 000865IMPROVEMENT OF THE MODELLING OF THE LOW-TEMPERATURE OXIDATON OF N-BUTANE - STUDY OF THE PRIMARY REACTIONS
Auteurs : Maximilien Cord [France] ; Baptiste Sirjean [France] ; René Fournet [France] ; Alison Tomlin [Royaume-Uni] ; Manuel Ruiz-Lopez [France] ; Frédérique Battin-Leclerc [France]Source :
- The journal of physical chemistry. A [ 1089-5639 ] ; 2012.
Descripteurs français
- KwdFr :
- MESH :
- synthèse chimique : Éthers cycliques.
- Butanes, Cinétique, Modèles moléculaires, Oxydoréduction, Radicaux libres, Température, Éthers cycliques.
English descriptors
- KwdEn :
- 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
Url:
DOI: 10.1021/jp211434f
PubMed: 22257166
PubMed Central: 3579492
Affiliations:
- France, Royaume-Uni
- Angleterre, Grand Est, Lorraine (région), Yorkshire-et-Humber
- Leeds, Nancy, Vandoeuvre-lès-Nancy
- Centre national de la recherche scientifique, Laboratoire réactions et génie des procédés, Nancy-Université, Université de Leeds, Université de Lorraine
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Le document en format XML
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Grandville BP 20451 54001 Nancy Cedex, France</nlm:aff><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire Réactions et Génie des Procédés, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex</wicri:regionArea><wicri:noRegion>20451 54001 Nancy Cedex</wicri:noRegion><orgName type="university">Nancy-Université</orgName><placeName><settlement type="city">Nancy</settlement><region type="region" nuts="2">Grand Est</region><region type="region" nuts="2">Lorraine (région)</region></placeName></affiliation></author><author><name sortKey="Sirjean, Baptiste" sort="Sirjean, Baptiste" uniqKey="Sirjean B" first="Baptiste" last="Sirjean">Baptiste Sirjean</name><affiliation wicri:level="4"><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex, France</nlm:aff><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire Réactions et Génie des Procédés, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex</wicri:regionArea><wicri:noRegion>20451 54001 Nancy Cedex</wicri:noRegion><orgName type="university">Nancy-Université</orgName><placeName><settlement type="city">Nancy</settlement><region type="region" nuts="2">Grand Est</region><region type="region" nuts="2">Lorraine (région)</region></placeName></affiliation></author><author><name sortKey="Fournet, Rene" sort="Fournet, Rene" uniqKey="Fournet R" first="René" last="Fournet">René Fournet</name><affiliation wicri:level="4"><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex, France</nlm:aff><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire Réactions et Génie des Procédés, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex</wicri:regionArea><wicri:noRegion>20451 54001 Nancy Cedex</wicri:noRegion><orgName type="university">Nancy-Université</orgName><placeName><settlement type="city">Nancy</settlement><region type="region" nuts="2">Grand Est</region><region type="region" nuts="2">Lorraine (région)</region></placeName></affiliation></author><author><name sortKey="Tomlin, Alison" sort="Tomlin, Alison" uniqKey="Tomlin A" first="Alison" last="Tomlin">Alison Tomlin</name><affiliation wicri:level="4"><nlm:aff id="A2">University of Leeds, Leeds LS2 9JT, United Kingdom</nlm:aff><country xml:lang="fr">Royaume-Uni</country><wicri:regionArea>University of Leeds, Leeds LS2 9JT</wicri:regionArea><orgName type="university">Université de Leeds</orgName><placeName><settlement type="city">Leeds</settlement><region type="country">Angleterre</region><region type="région" nuts="1">Yorkshire-et-Humber</region></placeName></affiliation></author><author><name sortKey="Ruiz Lopez, Manuel" sort="Ruiz Lopez, Manuel" uniqKey="Ruiz Lopez M" first="Manuel" last="Ruiz-Lopez">Manuel Ruiz-Lopez</name><affiliation wicri:level="4"><nlm:aff id="A3">Laboratoire Structure et Réactivité des Systèmes Moléculaires Complexes, CNRS, Nancy Université, Boulevard des Aiguillettes, BP 70239, 54506 Vandoeuvre-lès-Nancy Cedex, France</nlm:aff><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire Structure et Réactivité des Systèmes Moléculaires Complexes, CNRS, Nancy Université, Boulevard des Aiguillettes, BP 70239, 54506 Vandoeuvre-lès-Nancy Cedex</wicri:regionArea><placeName><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Lorraine (région)</region><settlement type="city">Vandoeuvre-lès-Nancy</settlement></placeName><orgName type="university">Nancy-Université</orgName></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 wicri:level="4"><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex, France</nlm:aff><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire Réactions et Génie des Procédés, CNRS, Nancy Université, ENSIC, 1, rue Grandville BP 20451 54001 Nancy Cedex</wicri:regionArea><wicri:noRegion>20451 54001 Nancy Cedex</wicri:noRegion><orgName type="university">Nancy-Université</orgName><placeName><settlement type="city">Nancy</settlement><region type="region" nuts="2">Grand Est</region><region type="region" nuts="2">Lorraine (région)</region></placeName><placeName><settlement type="city">Nancy</settlement><region type="region" nuts="2">Grand Est</region><region type="region" nuts="2">Lorraine (région)</region></placeName><orgName type="laboratoire" n="5">Laboratoire réactions et génie des procédés</orgName><orgName type="university">Université de Lorraine</orgName><orgName type="institution">Centre national de la recherche scientifique</orgName></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="2012">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="KwdFr" xml:lang="fr"><term>Butanes ()</term><term>Cinétique</term><term>Modèles moléculaires</term><term>Oxydoréduction</term><term>Radicaux libres ()</term><term>Température</term><term>Éthers cycliques ()</term><term>Éthers cycliques (synthèse chimique)</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" qualifier="synthèse chimique" xml:lang="fr"><term>Éthers cycliques</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Kinetics</term><term>Models, Molecular</term><term>Oxidation-Reduction</term><term>Temperature</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Butanes</term><term>Cinétique</term><term>Modèles moléculaires</term><term>Oxydoréduction</term><term>Radicaux libres</term><term>Température</term><term>Éthers cycliques</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p id="P1">This paper revisits the primary reactions involved in the oxidation of <italic>n</italic>-butane from low to intermediate temperatures (550-800 K) including the negative temperature coefficient (NTC) zone. A model which 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 in order to better understand which reactions are of influence in the NTC zone.</p></div></front></TEI><affiliations><list><country><li>France</li><li>Royaume-Uni</li></country><region><li>Angleterre</li><li>Grand Est</li><li>Lorraine (région)</li><li>Yorkshire-et-Humber</li></region><settlement><li>Leeds</li><li>Nancy</li><li>Vandoeuvre-lès-Nancy</li></settlement><orgName><li>Centre national de la recherche scientifique</li><li>Laboratoire réactions et génie des procédés</li><li>Nancy-Université</li><li>Université de Leeds</li><li>Université de Lorraine</li></orgName></list><tree><country name="France"><region name="Grand Est"><name sortKey="Cord, Maximilien" sort="Cord, Maximilien" uniqKey="Cord M" first="Maximilien" last="Cord">Maximilien Cord</name></region><name sortKey="Battin Leclerc, Frederique" sort="Battin Leclerc, Frederique" uniqKey="Battin Leclerc F" first="Frédérique" last="Battin-Leclerc">Frédérique Battin-Leclerc</name><name sortKey="Fournet, Rene" sort="Fournet, Rene" uniqKey="Fournet R" first="René" last="Fournet">René Fournet</name><name sortKey="Ruiz Lopez, Manuel" sort="Ruiz Lopez, Manuel" uniqKey="Ruiz Lopez M" first="Manuel" last="Ruiz-Lopez">Manuel Ruiz-Lopez</name><name sortKey="Sirjean, Baptiste" sort="Sirjean, Baptiste" uniqKey="Sirjean B" first="Baptiste" last="Sirjean">Baptiste Sirjean</name></country><country name="Royaume-Uni"><region name="Angleterre"><name sortKey="Tomlin, Alison" sort="Tomlin, Alison" uniqKey="Tomlin A" first="Alison" last="Tomlin">Alison Tomlin</name></region></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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