IMPROVEMENT OF THE MODELLING OF THE LOW-TEMPERATURE OXIDATON OF N-BUTANE - STUDY OF THE PRIMARY REACTIONS
Identifieur interne : 000225 ( Ncbi/Curation ); précédent : 000224; suivant : 000226IMPROVEMENT 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
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PMC:3579492Le document en format XML
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<series><title level="j">The journal of physical chemistry. A</title>
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<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>
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<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>
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