LrgpV1, Main, Merge, bibRecord, 000942

IMPROVEMENT OF THE MODELLING OF THE LOW-TEMPERATURE OXIDATON OF N-BUTANE - STUDY OF THE PRIMARY REACTIONS

Identifieur interne : 000942 ( Main/Merge ); précédent : 000941; suivant : 000943

IMPROVEMENT 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.

RBID : PMC:3579492

Descripteurs français

KwdFr :
- Butanes (), Cinétique, Modèles moléculaires, Oxydoréduction, Radicaux libres (), Température, Éthers cycliques (), Éthers cycliques (synthèse chimique).
MESH :
- synthèse chimique : Éthers cycliques.
- Butanes, Cinétique, Modèles moléculaires, Oxydoréduction, Radicaux libres, Température, Éthers cycliques.

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 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.

Url:

DOI: 10.1021/jp211434f
PubMed: 22257166
PubMed Central: 3579492

Links to Exploration step

PMC:3579492

Le document en format XML

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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>
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<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>
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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>
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IMPROVEMENT OF THE MODELLING OF THE LOW-TEMPERATURE OXIDATON OF N-BUTANE - STUDY OF THE PRIMARY REACTIONS

IMPROVEMENT OF THE MODELLING OF THE LOW-TEMPERATURE OXIDATON OF N-BUTANE - STUDY OF THE PRIMARY REACTIONS

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