Monireh Hajmalek, Hossein Aghaie, Karim Zare, Mehran Aghaie. DFT Study on Thermodynamic Parameters of CO2 Absorption into Aqueous Solution of Aliphatic Amines[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 672-678. doi: 10.1063/1674-0068/27/06/672-678
Citation: Monireh Hajmalek, Hossein Aghaie, Karim Zare, Mehran Aghaie. DFT Study on Thermodynamic Parameters of CO2 Absorption into Aqueous Solution of Aliphatic Amines[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 672-678. doi: 10.1063/1674-0068/27/06/672-678

DFT Study on Thermodynamic Parameters of CO2 Absorption into Aqueous Solution of Aliphatic Amines

doi: 10.1063/1674-0068/27/06/672-678
  • Received Date: 2014-06-19
  • Using density functional theory (DFT), the thermodynamic parameters of the CO2 absorp-tion into the aqueous solution of the aliphatic amines including some alkylamines, alka-nolamines, diamines and a type of aminoamide were calculated. The geometry optimiza-tion and the calculation of vibrational frequencies in the gas phase were performed at the B3LYP/6-311+ G(d,p) level of theory. Moreover, the standard solvation free energies of the studied species were computed upon the solution phase optimized geometries through the latest continuum solvation model (SMD/IEF-PCM) at the HF/6-31G(d) level of theory. With this approach, two important properties of the CO2 absorption into the aqueous so-lutions of the studied amines were evaluated: the acid dissociation constant (pKa) of the parent amines and the standard enthalpy change (ΔH?abs) related to the CO2 absorption process. A roughly linear relationship was observed between pKa and ΔH?abs. This finding suggests that a raise in the basicity of an amine leads to an increase in the heat released in CO2 absorption and consequently in the required energy for the regeneration of amine.
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DFT Study on Thermodynamic Parameters of CO2 Absorption into Aqueous Solution of Aliphatic Amines

doi: 10.1063/1674-0068/27/06/672-678

Abstract: Using density functional theory (DFT), the thermodynamic parameters of the CO2 absorp-tion into the aqueous solution of the aliphatic amines including some alkylamines, alka-nolamines, diamines and a type of aminoamide were calculated. The geometry optimiza-tion and the calculation of vibrational frequencies in the gas phase were performed at the B3LYP/6-311+ G(d,p) level of theory. Moreover, the standard solvation free energies of the studied species were computed upon the solution phase optimized geometries through the latest continuum solvation model (SMD/IEF-PCM) at the HF/6-31G(d) level of theory. With this approach, two important properties of the CO2 absorption into the aqueous so-lutions of the studied amines were evaluated: the acid dissociation constant (pKa) of the parent amines and the standard enthalpy change (ΔH?abs) related to the CO2 absorption process. A roughly linear relationship was observed between pKa and ΔH?abs. This finding suggests that a raise in the basicity of an amine leads to an increase in the heat released in CO2 absorption and consequently in the required energy for the regeneration of amine.

Monireh Hajmalek, Hossein Aghaie, Karim Zare, Mehran Aghaie. DFT Study on Thermodynamic Parameters of CO2 Absorption into Aqueous Solution of Aliphatic Amines[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 672-678. doi: 10.1063/1674-0068/27/06/672-678
Citation: Monireh Hajmalek, Hossein Aghaie, Karim Zare, Mehran Aghaie. DFT Study on Thermodynamic Parameters of CO2 Absorption into Aqueous Solution of Aliphatic Amines[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 672-678. doi: 10.1063/1674-0068/27/06/672-678

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