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Prediction of liquid – liquid equilibria for biofuel applications by quantum chemical calculations using the cosmo - SAC method / Mitesh R. Shah in Industrial & engineering chemistry research, Vol. 50 N° 23 (Décembre 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 23 (Décembre 2011) . - pp. 13066-13075 Titre : Prediction of liquid – liquid equilibria for biofuel applications by quantum chemical calculations using the cosmo - SAC method Type de document : texte imprimé Auteurs : Mitesh R. Shah, Auteur ; Ganapati D. Yadav, Auteur Année de publication : 2012 Article en page(s) : pp. 13066-13075 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Phase  equilibrium  Liquid  liquid  equilibrium  Prediction Résumé : Currently, there is a great interest in the production of biofuels such as biodiesel, bioethanol and biobutanol. These processes involve liquid―liquid equilibria, which are important for the overall design of the process. However, suitable experimental data are often scarce. The Cosmo-SAC model provides a method to predict liquid―liquid equilibrium data from quantum chemical calculations without any experimental data. Hence, it can be used to provide initial estimates where experimental data are not available. In this work, we have evaluated the Cosmo-SAC model for the liquid―liquid equilibria involved in biodiesel production and bioalcohol extraction using ionic liquids, and we have compared it with the currently available experimental data. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25267464 [article] Prediction of liquid – liquid equilibria for biofuel applications by quantum chemical calculations using the cosmo - SAC method [texte imprimé] / Mitesh R. Shah, Auteur ; Ganapati D. Yadav, Auteur . - 2012 . - pp. 13066-13075. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 23 (Décembre 2011) . - pp. 13066-13075 Mots-clés : Phase  equilibrium  Liquid  liquid  equilibrium  Prediction Résumé : Currently, there is a great interest in the production of biofuels such as biodiesel, bioethanol and biobutanol. These processes involve liquid―liquid equilibria, which are important for the overall design of the process. However, suitable experimental data are often scarce. The Cosmo-SAC model provides a method to predict liquid―liquid equilibrium data from quantum chemical calculations without any experimental data. Hence, it can be used to provide initial estimates where experimental data are not available. In this work, we have evaluated the Cosmo-SAC model for the liquid―liquid equilibria involved in biodiesel production and bioalcohol extraction using ionic liquids, and we have compared it with the currently available experimental data. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25267464