Using density functional theory (DFT), the thermodynamic parameters of the CO2 absorption into the aqueous solution of the aliphatic amines including some alkylamines, alkanolamines, diamines and a type of aminoamide were calculated. The geometry optimization 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 solutions of the studied amines were evaluated: the acid dissociation constant (pKa) of the parent amines and the standard enthalpy change ( ) related to the CO2 absorption process. A roughly linear relationship was observed between pKa and . 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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December 2014
Research Article|
December 27 2014
DFT Study on Thermodynamic Parameters of CO2 Absorption into Aqueous Solution of Aliphatic Amines
Monireh Hajmalek;
Monireh Hajmalek
aDepartment of Chemistry, Science and Research Branch,
Islamic Azad University
, Tehran, Iran
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Hossein Aghaie;
Hossein Aghaie
*
aDepartment of Chemistry, Science and Research Branch,
Islamic Azad University
, Tehran, Iran
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Karim Zare;
Karim Zare
aDepartment of Chemistry, Science and Research Branch,
Islamic Azad University
, Tehran, Iran
bDepartment of Chemistry, Faculty of Science,
Shahid Beheshti University
, Tehran, Iran
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Mehran Aghaie
Mehran Aghaie
cFaculty of Chemistry, North Tehran Branch,
Islamic Azad University
, Tehran, Iran
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*
Author to whom correspondence should be addressed. E-mail: [email protected], [email protected]
Chin. J. Chem. Phys. 27, 672–678 (2014)
Article history
Received:
June 19 2014
Accepted:
September 09 2014
Citation
Monireh Hajmalek, Hossein Aghaie, Karim Zare, Mehran Aghaie; DFT Study on Thermodynamic Parameters of CO2 Absorption into Aqueous Solution of Aliphatic Amines. Chin. J. Chem. Phys. 27 December 2014; 27 (6): 672–678. https://doi.org/10.1063/1674-0068/27/06/672-678
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