Combined in situ monitoring method for analysis and optimization of the lithiation-fluoroacetylation of N-(4-chlorophenyl)-pivalamide / Tamas A. Godany in Industrial & engineering chemistry research, Vol. 50 N° 10 (Mai 2011)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 50 N° 10 (Mai 2011) . - pp. 5982-5991 Titre : Combined in situ monitoring method for analysis and optimization of the lithiation-fluoroacetylation of N-(4-chlorophenyl)-pivalamide Type de document : texte imprimé Auteurs : Tamas A. Godany, Auteur ; Yorck-Michael Neuhold, Auteur ; Konrad Hungerbühler, Auteur Année de publication : 2011 Article en page(s) : pp. 5982-5991 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Optimization Surveillance In situ Résumé : Lithiation-fluoroacetylation of N-(4-chlorophenyl)-pivalamide (NCP) is a key step in the synthesis of a potent inhibitor of the HIV type 1 reverse transcriptase. The reaction comprises a heterogeneous lithiation step catalyzed by the solvent, fluoroacetylation with ethyl-trifluoroacetate (TFAEt), and hydrolysis. We investigate the reaction in our in-house developed small-scale low-temperature reaction calorimeter (CRC.v6 LT) employing in situ monitoring methods, such as reaction calorimetry, in situ spectroscopy (ATR FT-IR and UV/vis), and endoscopy, complemented by off-line GC/FID and GC/MS. The dynamic behavior of the reaction steps including end point prediction/detection is discussed, giving insights into a possible reaction mechanism and optimized reaction conditions. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=24158895 [article] Combined in situ monitoring method for analysis and optimization of the lithiation-fluoroacetylation of N-(4-chlorophenyl)-pivalamide [texte imprimé] / Tamas A. Godany, Auteur ; Yorck-Michael Neuhold, Auteur ; Konrad Hungerbühler, Auteur . - 2011 . - pp. 5982-5991. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 10 (Mai 2011) . - pp. 5982-5991 Mots-clés : Optimization Surveillance In situ Résumé : Lithiation-fluoroacetylation of N-(4-chlorophenyl)-pivalamide (NCP) is a key step in the synthesis of a potent inhibitor of the HIV type 1 reverse transcriptase. The reaction comprises a heterogeneous lithiation step catalyzed by the solvent, fluoroacetylation with ethyl-trifluoroacetate (TFAEt), and hydrolysis. We investigate the reaction in our in-house developed small-scale low-temperature reaction calorimeter (CRC.v6 LT) employing in situ monitoring methods, such as reaction calorimetry, in situ spectroscopy (ATR FT-IR and UV/vis), and endoscopy, complemented by off-line GC/FID and GC/MS. The dynamic behavior of the reaction steps including end point prediction/detection is discussed, giving insights into a possible reaction mechanism and optimized reaction conditions. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=24158895

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Estimation and analysis of energy utilities consumption in batch chemical industry through thermal losses modeling / Claude Rérat in Industrial & engineering chemistry research, Vol.51 N° 31 (Août 2012)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol.51 N° 31 (Août 2012) . - pp. 10416-10432 Titre : Estimation and analysis of energy utilities consumption in batch chemical industry through thermal losses modeling Type de document : texte imprimé Auteurs : Claude Rérat, Auteur ; Stavros Papadokonstantakis, Auteur ; Konrad Hungerbühler, Auteur Année de publication : 2012 Article en page(s) : pp. 10416-10432 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Utilities Modeling Chemical industry Batchwise Résumé : A systematic approach for the estimation of energy utility consumption in chemical batch plants is presented and validated. This approach is based on bottom-up modeling of energy use and its conversion in usual energy carriers like steam, cooling water and brine, including estimation of thermal losses. The modeling involves a detailed energy balance of each unit operation using dynamic plant data. Thermal losses are determined using an empirical parametric equation for each equipment and utility. The method was applied to one monoproduct and one multiproduct building of a chemical batch plant comprising 20 main equipments (reactor vessels, heat exchangers and dryers) for the production of 5 specialty chemicals and intermediates over a period of 2 months. For fitting the parameters of the empirical thermal losses models it was crucial to determine the real energy consumption for the investigated equipments. In the lack of installed flowmeters it was tested whether this task can be performed through calibration of the valves controlling the utility distribution based on valve opening. A direct and an indirect calibration method were applied both providing satisfactory level of accuracy. Validation of the bottom-up models was performed at different aggregation levels, including equipment specific unit operations, production lines and overall building energy consumption. The results indicated that for all types of energy utility, equipment and unit operation the consumption could be estimated with a relative error between 5% and 35% depending on the aggregation level. These results can motivate plant managers and process engineers to consider model-based estimation and analysis of energy utilities for monitoring and optimization purposes in industrial practice. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26234073 [article] Estimation and analysis of energy utilities consumption in batch chemical industry through thermal losses modeling [texte imprimé] / Claude Rérat, Auteur ; Stavros Papadokonstantakis, Auteur ; Konrad Hungerbühler, Auteur . - 2012 . - pp. 10416-10432. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol.51 N° 31 (Août 2012) . - pp. 10416-10432 Mots-clés : Utilities Modeling Chemical industry Batchwise Résumé : A systematic approach for the estimation of energy utility consumption in chemical batch plants is presented and validated. This approach is based on bottom-up modeling of energy use and its conversion in usual energy carriers like steam, cooling water and brine, including estimation of thermal losses. The modeling involves a detailed energy balance of each unit operation using dynamic plant data. Thermal losses are determined using an empirical parametric equation for each equipment and utility. The method was applied to one monoproduct and one multiproduct building of a chemical batch plant comprising 20 main equipments (reactor vessels, heat exchangers and dryers) for the production of 5 specialty chemicals and intermediates over a period of 2 months. For fitting the parameters of the empirical thermal losses models it was crucial to determine the real energy consumption for the investigated equipments. In the lack of installed flowmeters it was tested whether this task can be performed through calibration of the valves controlling the utility distribution based on valve opening. A direct and an indirect calibration method were applied both providing satisfactory level of accuracy. Validation of the bottom-up models was performed at different aggregation levels, including equipment specific unit operations, production lines and overall building energy consumption. The results indicated that for all types of energy utility, equipment and unit operation the consumption could be estimated with a relative error between 5% and 35% depending on the aggregation level. These results can motivate plant managers and process engineers to consider model-based estimation and analysis of energy utilities for monitoring and optimization purposes in industrial practice. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26234073

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Model - based identification and analysis of the energy saving potential in batch chemical processes / Andrej Szijjarto in Industrial & engineering chemistry research, Vol. 51 N° 34 (Août 2012)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 51 N° 34 (Août 2012) . - pp. 11170-11182 Titre : Model - based identification and analysis of the energy saving potential in batch chemical processes Type de document : texte imprimé Auteurs : Andrej Szijjarto, Auteur ; Stavros Papadokonstantakis, Auteur ; Konrad Hungerbühler, Auteur Année de publication : 2012 Article en page(s) : pp. 11170-11182 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Batchwise Energy conservation Modeling Résumé : Optimization of energy consumption for reducing the relevant costs and environmental impacts is constantly gaining attention in chemical batch production. Existing methodologies focus on heat integration considering scheduling constraints and typically result in trade-offs between capital investment and operational costs. However, in multipurpose batch plants, even the allocation of energy flows and the consistent operation according to production recipes pose a great challenge due to batch-to-batch variability and lack of energy utility consumption meters. This paper utilizes a bottom-up modeling approach for energy utility consumption and proposes a method for model-based identification of the energy saving potential in chemical batch plants. The bottom-up models can accurately track the energy utility consumption at various production levels and are used as "soft sensors" for energy efficiency analysis studies. In this context, a set of energy key performance indicators (EKPIs) is proposed for quantifying efficiency in energy use, and an energy saving potential index (ESPI) based on historical plant performance serves as a shortcut method in the case of missing or inaccurate production recipes. The methodology is applied to an industrial multipurpose batch plant for specialty chemicals, exemplifying the obtained efficiency results and targeting energy saving potential for steam consumption. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26299443 [article] Model - based identification and analysis of the energy saving potential in batch chemical processes [texte imprimé] / Andrej Szijjarto, Auteur ; Stavros Papadokonstantakis, Auteur ; Konrad Hungerbühler, Auteur . - 2012 . - pp. 11170-11182. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 34 (Août 2012) . - pp. 11170-11182 Mots-clés : Batchwise Energy conservation Modeling Résumé : Optimization of energy consumption for reducing the relevant costs and environmental impacts is constantly gaining attention in chemical batch production. Existing methodologies focus on heat integration considering scheduling constraints and typically result in trade-offs between capital investment and operational costs. However, in multipurpose batch plants, even the allocation of energy flows and the consistent operation according to production recipes pose a great challenge due to batch-to-batch variability and lack of energy utility consumption meters. This paper utilizes a bottom-up modeling approach for energy utility consumption and proposes a method for model-based identification of the energy saving potential in chemical batch plants. The bottom-up models can accurately track the energy utility consumption at various production levels and are used as "soft sensors" for energy efficiency analysis studies. In this context, a set of energy key performance indicators (EKPIs) is proposed for quantifying efficiency in energy use, and an energy saving potential index (ESPI) based on historical plant performance serves as a shortcut method in the case of missing or inaccurate production recipes. The methodology is applied to an industrial multipurpose batch plant for specialty chemicals, exemplifying the obtained efficiency results and targeting energy saving potential for steam consumption. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26299443

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