Modeling the solubility of CO2 in aqueous methyl diethanolamine solutions with an electrolyte model based on COSMO-RS

Modeling the solubility of CO2 in aqueous methyl diethanolamine solutions with an electrolyte... 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Fluid Phase Equilibria Elsevier

Modeling the solubility of CO2 in aqueous methyl diethanolamine solutions with an electrolyte model based on COSMO-RS

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
0378-3812
eISSN
1879-0224
D.O.I.
10.1016/j.fluid.2018.01.007
Publisher site
See Article on Publisher Site

Abstract

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.

Journal

Fluid Phase EquilibriaElsevier

Published: Apr 15, 2018

References

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