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Modeling the solubility of CO₂ in aqueous methyl diethanolamine solutions with an electrolyte model based on COSMO-RS
Publikationstyp
Journal Article
Date Issued
2018-04-15
Sprache
English
Institut
TORE-URI
Journal
Volume
461
Start Page
39
End Page
50
Citation
Fluid Phase Equilibria (461): 39-50 (2018-04-15)
Publisher DOI
Scopus ID
A new COSMO-RS based electrolyte model (COSMO-RS-ES) was applied to the prediction of the solubility of CO₂ in aqueous MDEA solutions. For this purpose, the model was combined with the Soave-Redlich-Kwong equation of state to describe the gas phase non-ideality. First, it was shown that the model can successfully describe the phase equilibria in the CO₂ + water, as well as in alkanolamine + water systems. Using a region specific interaction parameter for the amine, the accuracy of the model for the prediction of the phase equilibrium in alkanolamine + water systems was further improved. Additionally, a detailed investigation of different amine + water systems based on the calculation of the partial molar enthalpies and entropies provided valuable insights on the properties of the systems. The description of the ternary CO₂ + MDEA + H₂O system was successful after a readjustment of selected interaction energy equations of the model using few parameters. The model was then applied to the prediction of the species distribution as well as the prediction of the partial pressure of CO₂ at low gas loading.