Study on the reaction mechanism and kinetics of the thermal decomposition of nitroethane / Qingsheng Wang in Industrial & engineering chemistry research, Vol. 48 N° 18 (Septembre 2009)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 48 N° 18 (Septembre 2009) . - pp. 8745–8751 Titre : Study on the reaction mechanism and kinetics of the thermal decomposition of nitroethane Type de document : texte imprimé Auteurs : Qingsheng Wang, Auteur ; Dedy Ng, Auteur ; M. Sam Mannan, Auteur Année de publication : 2010 Article en page(s) : pp. 8745–8751 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Nitroethane Thermal decomposition Density functional theory calculations Automatic pressure tracking adiabatic calorimeter measurements Gas chromatography analysis Résumé : Despite many theoretical and experimental advances in understanding the macroscopic properties of energetic materials, much work remains to be done to understand their microscale mechanism. In this work, the reaction mechanism and kinetics of thermal decomposition of nitroethane were studied by density functional theory (DFT) calculations, automatic pressure tracking adiabatic calorimeter (APTAC) measurements, and gas chromatography (GC) analysis. The APTAC results were used to determine Arrhenius parameters of A = 1013.5±0.2 and Ea = 46.2 ± 0.5 kcal/mol. The decomposition process includes three initial steps: concerted molecular elimination of HONO, nitro−nitrite isomerization, and rupture of C−NO2. Followed these initial reactions, a detailed mechanism that consists of 23 elementary steps was proposed. Numerical simulations of the proposed mechanism reproduce reasonably well the distributions of major products over the temperature range. It was found that the relative concentrations of NO and C2H4 depend on the reaction temperatures. Combining theoretical and experimental studies, it is concluded that elimination of HONO is predominant at low temperature and dissociation of C−NO2 becomes significant at high temperature. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900849n [article] Study on the reaction mechanism and kinetics of the thermal decomposition of nitroethane [texte imprimé] / Qingsheng Wang, Auteur ; Dedy Ng, Auteur ; M. Sam Mannan, Auteur . - 2010 . - pp. 8745–8751. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 18 (Septembre 2009) . - pp. 8745–8751 Mots-clés : Nitroethane Thermal decomposition Density functional theory calculations Automatic pressure tracking adiabatic calorimeter measurements Gas chromatography analysis Résumé : Despite many theoretical and experimental advances in understanding the macroscopic properties of energetic materials, much work remains to be done to understand their microscale mechanism. In this work, the reaction mechanism and kinetics of thermal decomposition of nitroethane were studied by density functional theory (DFT) calculations, automatic pressure tracking adiabatic calorimeter (APTAC) measurements, and gas chromatography (GC) analysis. The APTAC results were used to determine Arrhenius parameters of A = 1013.5±0.2 and Ea = 46.2 ± 0.5 kcal/mol. The decomposition process includes three initial steps: concerted molecular elimination of HONO, nitro−nitrite isomerization, and rupture of C−NO2. Followed these initial reactions, a detailed mechanism that consists of 23 elementary steps was proposed. Numerical simulations of the proposed mechanism reproduce reasonably well the distributions of major products over the temperature range. It was found that the relative concentrations of NO and C2H4 depend on the reaction temperatures. Combining theoretical and experimental studies, it is concluded that elimination of HONO is predominant at low temperature and dissociation of C−NO2 becomes significant at high temperature. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900849n

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Study on the reaction mechanism and kinetics of the thermal decomposition of nitroethane / Qingsheng Wang in Industrial & engineering chemistry research, Vol. 48 N° 18 (Septembre 2009)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 48 N° 18 (Septembre 2009) . - pp. 8745–8751 Titre : Study on the reaction mechanism and kinetics of the thermal decomposition of nitroethane Type de document : texte imprimé Auteurs : Qingsheng Wang, Auteur ; Dedy Ng, Auteur ; M. Sam Mannan, Auteur Année de publication : 2010 Article en page(s) : pp. 8745–8751 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Nitroethane Thermal decomposition Density functional theory calculations Automatic pressure tracking adiabatic calorimeter measurements Gas chromatography analysis Résumé : Despite many theoretical and experimental advances in understanding the macroscopic properties of energetic materials, much work remains to be done to understand their microscale mechanism. In this work, the reaction mechanism and kinetics of thermal decomposition of nitroethane were studied by density functional theory (DFT) calculations, automatic pressure tracking adiabatic calorimeter (APTAC) measurements, and gas chromatography (GC) analysis. The APTAC results were used to determine Arrhenius parameters of A = 1013.5±0.2 and Ea = 46.2 ± 0.5 kcal/mol. The decomposition process includes three initial steps: concerted molecular elimination of HONO, nitro−nitrite isomerization, and rupture of C−NO2. Followed these initial reactions, a detailed mechanism that consists of 23 elementary steps was proposed. Numerical simulations of the proposed mechanism reproduce reasonably well the distributions of major products over the temperature range. It was found that the relative concentrations of NO and C2H4 depend on the reaction temperatures. Combining theoretical and experimental studies, it is concluded that elimination of HONO is predominant at low temperature and dissociation of C−NO2 becomes significant at high temperature. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900849n [article] Study on the reaction mechanism and kinetics of the thermal decomposition of nitroethane [texte imprimé] / Qingsheng Wang, Auteur ; Dedy Ng, Auteur ; M. Sam Mannan, Auteur . - 2010 . - pp. 8745–8751. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 18 (Septembre 2009) . - pp. 8745–8751 Mots-clés : Nitroethane Thermal decomposition Density functional theory calculations Automatic pressure tracking adiabatic calorimeter measurements Gas chromatography analysis Résumé : Despite many theoretical and experimental advances in understanding the macroscopic properties of energetic materials, much work remains to be done to understand their microscale mechanism. In this work, the reaction mechanism and kinetics of thermal decomposition of nitroethane were studied by density functional theory (DFT) calculations, automatic pressure tracking adiabatic calorimeter (APTAC) measurements, and gas chromatography (GC) analysis. The APTAC results were used to determine Arrhenius parameters of A = 1013.5±0.2 and Ea = 46.2 ± 0.5 kcal/mol. The decomposition process includes three initial steps: concerted molecular elimination of HONO, nitro−nitrite isomerization, and rupture of C−NO2. Followed these initial reactions, a detailed mechanism that consists of 23 elementary steps was proposed. Numerical simulations of the proposed mechanism reproduce reasonably well the distributions of major products over the temperature range. It was found that the relative concentrations of NO and C2H4 depend on the reaction temperatures. Combining theoretical and experimental studies, it is concluded that elimination of HONO is predominant at low temperature and dissociation of C−NO2 becomes significant at high temperature. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900849n

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