LrgpV1, Main, Exploration, bibRecord, 001697

Mechanistic modeling of the thermal cracking of decylbenzene. Application to the prediction of its thermal stability at geological temperatures

Identifieur interne : 001697 ( Main/Exploration ); précédent : 001696; suivant : 001698

Mechanistic modeling of the thermal cracking of decylbenzene. Application to the prediction of its thermal stability at geological temperatures

Auteurs : Valérie Burkle-Vitzthum [France] ; Raymond Michels [France] ; Gérard Scacchi [France] ; Paul-Marie Marquaire [France]

Source :

Industrial & engineering chemistry research [ 0888-5885 ] ; 2003.

RBID : Pascal:04-0221845

Descripteurs français

Pascal (Inist)
- Modélisation, Stabilité thermique, Modèle cinétique, Radical libre, Energie activation, Modèle prévision, Mécanisme réaction, Craquage thermique, Benzène(lauryl).

English descriptors

KwdEn :
- Activation energy, Forecast model, Free radical, Kinetic model, Modeling, Reaction mechanism, Thermal cracking, Thermal stability.

Abstract

Thermal cracking of decylbenzene is experimentally studied at 330 °C under 70 MPa for 10 h to 1 month, that is, up to 20% of conversion. A detailed kinetic model consisting of 946 free-radical reactions and 1 molecular reaction is developed to describe the results. The formation of main products, namely, toluene, ethylbenzene, nonene, nonane, and octane, is correctly described by the model. The global activation energy is equal to 66 kcal.mol^-1. The molecular reaction, that is, the retroen reaction, is of great importance: it explains the major part of toluene and nonene formation at 330 °C. At 400 °C this reaction becomes negligible but at 200 °C it is predominant. Its activation energy is about 54 kcal.mol^-1 and is confirmed by experimental measurements. The mechanistic kinetic model is applied to the prediction of the thermal stability of decylbenzene at temperatures usually encountered in petroleum sedimentary basins (T < 250 °C). At such temperatures, the main reactive pathway, controlled by the retroen reaction, leads to the formation of toluene. Such conclusion is not intuitive in the geochemistry field and suggests that long-chain alkylbenzenes may inhibit rather than accelerate the cracking of alkanes in natural hydrocarbon mixtures.

Affiliations:

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Le document en format XML

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<front><div type="abstract" xml:lang="en">Thermal cracking of decylbenzene is experimentally studied at 330 °C under 70 MPa for 10 h to 1 month, that is, up to 20% of conversion. A detailed kinetic model consisting of 946 free-radical reactions and 1 molecular reaction is developed to describe the results. The formation of main products, namely, toluene, ethylbenzene, nonene, nonane, and octane, is correctly described by the model. The global activation energy is equal to 66 kcal.mol<sup>-1</sup>
. The molecular reaction, that is, the retroen reaction, is of great importance: it explains the major part of toluene and nonene formation at 330 °C. At 400 °C this reaction becomes negligible but at 200 °C it is predominant. Its activation energy is about 54 kcal.mol<sup>-1</sup>
 and is confirmed by experimental measurements. The mechanistic kinetic model is applied to the prediction of the thermal stability of decylbenzene at temperatures usually encountered in petroleum sedimentary basins (T < 250 °C). At such temperatures, the main reactive pathway, controlled by the retroen reaction, leads to the formation of toluene. Such conclusion is not intuitive in the geochemistry field and suggests that long-chain alkylbenzenes may inhibit rather than accelerate the cracking of alkanes in natural hydrocarbon mixtures.</div>
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Mechanistic modeling of the thermal cracking of decylbenzene. Application to the prediction of its thermal stability at geological temperatures

Mechanistic modeling of the thermal cracking of decylbenzene. Application to the prediction of its thermal stability at geological temperatures

Source :

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri