LrgpV1, PascalFrancis, Corpus, bibRecord, 000766

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

Identifieur interne : 000766 ( PascalFrancis/Corpus ); précédent : 000765; suivant : 000767

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

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

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.

Notice en format standard (ISO 2709)

Pour connaître la documentation sur le format Inist Standard.

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A08	`01`	`1`	`ENG`	`@1 Mechanistic modeling of the thermal cracking of decylbenzene. Application to the prediction of its thermal stability at geological temperatures`
A11	`01`	`1`		`@1 BURKLE-VITZTHUM (Valérie)`
A11	`02`	`1`		`@1 MICHELS (Raymond)`
A11	`03`	`1`		`@1 SCACCHI (Gérard)`
A11	`04`	`1`		`@1 MARQUAIRE (Paul-Marie)`
A14	`01`			`@1 CNRS-UMR 7566 G2R, Faculté des Sciences, BP 236 @2 54501 Vandoeuvre Les Nancy @3 FRA @Z 1 aut. @Z 2 aut.`
A14	`02`			`@1 Département de Chimie Physique des Réactions, CNRS-UMR 7630, ENSIC-INPL, 1 rue Grandville, BP 451 @2 54001 Nancy @3 FRA @Z 3 aut. @Z 4 aut.`
A20				`@1 5791-5808`
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A43	`01`			`@1 INIST @2 120F @5 354000118744360110`
A44				`@0 0000 @1 © 2004 INIST-CNRS. All rights reserved.`
A45				`@0 47 ref.`
A47	`01`	`1`		`@0 04-0221845`
A60				`@1 P`
A61				`@0 A`
A64	`01`	`1`		`@0 Industrial & engineering chemistry research`
A66	`01`			`@0 USA`
C01	`01`		`ENG`	@0 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.
C02	`01`	`X`		`@0 001C03B02`
C03	`01`	`X`	`FRE`	`@0 Modélisation @5 01`
C03	`01`	`X`	`ENG`	`@0 Modeling @5 01`
C03	`01`	`X`	`SPA`	`@0 Modelización @5 01`
C03	`02`	`X`	`FRE`	`@0 Stabilité thermique @5 03`
C03	`02`	`X`	`ENG`	`@0 Thermal stability @5 03`
C03	`02`	`X`	`SPA`	`@0 Estabilidad térmica @5 03`
C03	`03`	`X`	`FRE`	`@0 Modèle cinétique @5 04`
C03	`03`	`X`	`ENG`	`@0 Kinetic model @5 04`
C03	`03`	`X`	`SPA`	`@0 Modelo cinético @5 04`
C03	`04`	`X`	`FRE`	`@0 Radical libre @2 FX @5 05`
C03	`04`	`X`	`ENG`	`@0 Free radical @2 FX @5 05`
C03	`04`	`X`	`SPA`	`@0 Radical libre @2 FX @5 05`
C03	`05`	`X`	`FRE`	`@0 Energie activation @5 06`
C03	`05`	`X`	`ENG`	`@0 Activation energy @5 06`
C03	`05`	`X`	`SPA`	`@0 Energía activación @5 06`
C03	`06`	`X`	`FRE`	`@0 Modèle prévision @5 07`
C03	`06`	`X`	`ENG`	`@0 Forecast model @5 07`
C03	`06`	`X`	`SPA`	`@0 Modelo previsión @5 07`
C03	`07`	`X`	`FRE`	`@0 Mécanisme réaction @5 08`
C03	`07`	`X`	`ENG`	`@0 Reaction mechanism @5 08`
C03	`07`	`X`	`SPA`	`@0 Mecanismo reacción @5 08`
C03	`08`	`X`	`FRE`	`@0 Craquage thermique @5 09`
C03	`08`	`X`	`ENG`	`@0 Thermal cracking @5 09`
C03	`08`	`X`	`SPA`	`@0 Craqueo térmico @5 09`
C03	`09`	`X`	`FRE`	`@0 Benzène(lauryl) @1 ENT @2 NK @4 INC @5 32`
N21				`@1 145`
N82				`@1 OTO`

Format Inist (serveur)

NO :	PASCAL 04-0221845 INIST
ET :	Mechanistic modeling of the thermal cracking of decylbenzene. Application to the prediction of its thermal stability at geological temperatures
AU :	BURKLE-VITZTHUM (Valérie); MICHELS (Raymond); SCACCHI (Gérard); MARQUAIRE (Paul-Marie)
AF :	CNRS-UMR 7566 G2R, Faculté des Sciences, BP 236/54501 Vandoeuvre Les Nancy/France (1 aut., 2 aut.); Département de Chimie Physique des Réactions, CNRS-UMR 7630, ENSIC-INPL, 1 rue Grandville, BP 451/54001 Nancy/France (3 aut., 4 aut.)
DT :	Publication en série; Niveau analytique
SO :	Industrial & engineering chemistry research; ISSN 0888-5885; Coden IECRED; Etats-Unis; Da. 2003; Vol. 42; No. 23; Pp. 5791-5808; Bibl. 47 ref.
LA :	Anglais
EA :	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.
CC :	001C03B02
FD :	Modélisation; Stabilité thermique; Modèle cinétique; Radical libre; Energie activation; Modèle prévision; Mécanisme réaction; Craquage thermique; Benzène(lauryl)
ED :	Modeling; Thermal stability; Kinetic model; Free radical; Activation energy; Forecast model; Reaction mechanism; Thermal cracking
SD :	Modelización; Estabilidad térmica; Modelo cinético; Radical libre; Energía activación; Modelo previsión; Mecanismo reacción; Craqueo térmico
LO :	INIST-120F.354000118744360110
ID :	04-0221845

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Pascal:04-0221845

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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<fC01 i1="01" l="ENG"><s0>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>
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<server><NO>PASCAL 04-0221845 INIST</NO>
<ET>Mechanistic modeling of the thermal cracking of decylbenzene. Application to the prediction of its thermal stability at geological temperatures</ET>
<AU>BURKLE-VITZTHUM (Valérie); MICHELS (Raymond); SCACCHI (Gérard); MARQUAIRE (Paul-Marie)</AU>
<AF>CNRS-UMR 7566 G2R, Faculté des Sciences, BP 236/54501 Vandoeuvre Les Nancy/France (1 aut., 2 aut.); Département de Chimie Physique des Réactions, CNRS-UMR 7630, ENSIC-INPL, 1 rue Grandville, BP 451/54001 Nancy/France (3 aut., 4 aut.)</AF>
<DT>Publication en série; Niveau analytique</DT>
<SO>Industrial & engineering chemistry research; ISSN 0888-5885; Coden IECRED; Etats-Unis; Da. 2003; Vol. 42; No. 23; Pp. 5791-5808; Bibl. 47 ref.</SO>
<LA>Anglais</LA>
<EA>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.</EA>
<CC>001C03B02</CC>
<FD>Modélisation; Stabilité thermique; Modèle cinétique; Radical libre; Energie activation; Modèle prévision; Mécanisme réaction; Craquage thermique; Benzène(lauryl)</FD>
<ED>Modeling; Thermal stability; Kinetic model; Free radical; Activation energy; Forecast model; Reaction mechanism; Thermal cracking</ED>
<SD>Modelización; Estabilidad térmica; Modelo cinético; Radical libre; Energía activación; Modelo previsión; Mecanismo reacción; Craqueo térmico</SD>
<LO>INIST-120F.354000118744360110</LO>
<ID>04-0221845</ID>
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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

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