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Prediction of the basicity of aqueous amine solutions and the species distribution in the amine−H2O−CO2 system using the COSMO-RS method / Hidetaka Yamada in Industrial & engineering chemistry research, Vol. 49 N° 5 (Mars 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 5 (Mars 2010) . - pp. 2449–2455 Titre : Prediction of the basicity of aqueous amine solutions and the species distribution in the amine−H2O−CO2 system using the COSMO-RS method Type de document : texte imprimé Auteurs : Hidetaka Yamada, Auteur ; Shinkichi Shimizu, Auteur ; Hiromichi Okabe, Auteur Année de publication : 2010 Article en page(s) : pp. 2449–2455 Note générale : Industrial Chemistry Langues : Anglais (eng) Mots-clés : Amine−H2O−CO2;  COSMO-RS  Method Résumé : A conductor-like screening model for real solvents (COSMO-RS) was applied to the study of the amine−H2O−CO2 system. pKa values for 25 amines including a variety of alkanolamines and some cyclic or aromatic amines were calculated by the COSMO-RS method coupled with the density functional theory (DFT). The predictions of pKa values were compared using different DFT levels for geometry optimization and also with those based on another solvation model (SM5.4/A). The DFT-COSMO calculation at the BP/TZVP level has shown a relatively good correlation with experimental values for the 25 amines (R2 0.8) at a low computational cost. With this method, we have developed a calculation model to predict the equilibrium ratio between carbamate and bicarbonate anions in a CO2-loaded aqueous amine solution and have confirmed the validity of the prediction model by 13C NMR spectroscopy. Note de contenu : Bibliogr. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901185v [article] Prediction of the basicity of aqueous amine solutions and the species distribution in the amine−H2O−CO2 system using the COSMO-RS method [texte imprimé] / Hidetaka Yamada, Auteur ; Shinkichi Shimizu, Auteur ; Hiromichi Okabe, Auteur . - 2010 . - pp. 2449–2455. Industrial Chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 5 (Mars 2010) . - pp. 2449–2455 Mots-clés : Amine−H2O−CO2;  COSMO-RS  Method Résumé : A conductor-like screening model for real solvents (COSMO-RS) was applied to the study of the amine−H2O−CO2 system. pKa values for 25 amines including a variety of alkanolamines and some cyclic or aromatic amines were calculated by the COSMO-RS method coupled with the density functional theory (DFT). The predictions of pKa values were compared using different DFT levels for geometry optimization and also with those based on another solvation model (SM5.4/A). The DFT-COSMO calculation at the BP/TZVP level has shown a relatively good correlation with experimental values for the 25 amines (R2 0.8) at a low computational cost. With this method, we have developed a calculation model to predict the equilibrium ratio between carbamate and bicarbonate anions in a CO2-loaded aqueous amine solution and have confirmed the validity of the prediction model by 13C NMR spectroscopy. Note de contenu : Bibliogr. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901185v