US EPA

7447968 

Journal Article 

Prediction of the Basicity of Aqueous Amine Solutions and the Species Distribution in the Amine-H2O-CO2 System Using the COSMO-RS Method 

Yamada, H; Shimizu, S; Okabe, H; Matsuzaki, Y; Chowdhury, FA; Fujioka, Y 

2010 

Yes 

Industrial and Engineering Chemistry Research
ISSN: 0888-5885
EISSN: 1520-5045 

49 

5 

2449-2455 

English 

10.1021/ie901185v 

WOS:000274752700054 

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. © 2010 American Chemical Society. 

Alkanolamines; Amine solutions; Aromatic amines; Bicarbonate anions; Calculation models; Computational costs; Conductor-like screening model for real solvents; COSMO-RS; DFT levels; Equilibrium ratios; Experimental values; Geometry optimization; Good correlations; NMR spectroscopy; Prediction model; Solvation models; Species distributions; Amines; Forecasting; Mathematical models; Nuclear magnetic resonance spectroscopy; Probability density function; Rapid solidification; Density functional theory