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Computational Study of Equilibrium Constants for amines and amino acid for CO2 Capture Solvents

Computational Study of Equilibrium Constants for amines and amino acid for CO2 Capture Solvents

Kategori
Vitenskapelig artikkel
Sammendrag
A theoretical study of equilibrium constants of a series of amines and amino acids having a potential for being solvents in post combustion CO2 capture processes has been performed. Density Functional theoretical calculations at B3LYP/6-311++G (d, p) level of theory are used for studying solvation energies and gaseous phase energies. The PCM and SM8T continuum solvation models are used for studying reaction energies in solution. Potential amines and amino acids based on the qualitative comparisons are suggested for CO2 absorption in post combustion capture plants.
Språk
Engelsk
Forfatter(e)
Institusjon(er)
  • Norges teknisk-naturvitenskapelige universitet
  • SINTEF Industri / Prosessteknologi
År
Publisert i
Energy Procedia
ISSN
1876-6102
Forlag
Elsevier
Årgang
37
Side(r)
1720 - 1727