LrgpV1, Hal, Corpus, bibRecord, 000600

Improvement of the Modeling of the Low-Temperature Oxidation of n-Butane: Study of the Primary Reactions

Identifieur interne : 000600 ( Hal/Corpus ); précédent : 000599; suivant : 000601

Improvement of the Modeling of the Low-Temperature Oxidation of n-Butane: Study of the Primary Reactions

Auteurs : M. Cord ; B. Sirjean ; R. Fournet ; A. Tomlin ; M. Ruiz-Lopez ; F. Battin-Leclerc

Source :

RBID : Hal:hal-00717142

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.

Url:

https://hal.archives-ouvertes.fr/hal-00717142

DOI: 10.1021/jp211434f

Links to Exploration step

Hal:hal-00717142

Le document en format XML

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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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<author role="aut"><persName><forename type="first">B.</forename>
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<author role="aut"><persName><forename type="first">R.</forename>
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<author role="aut"><persName><forename type="first">M.</forename>
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<editor role="depositor"><persName><forename>Josiane</forename>
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<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.</abstract>
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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

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