Modeling of CO2 solubility in single and mixed electrolyte solutions using statistical associating fluid theory

Hao Jiang, Athanassios Z. Panagiotopoulos, Ioannis Economou

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Statistical associating fluid theory (SAFT) is used to model CO2 solubilities in single and mixed electrolyte solutions. The proposed SAFT model implements an improved mean spherical approximation in the primitive model to represent the electrostatic interactions between ions, using a parameter K to correct the excess energies ("KMSA" for short). With the KMSA formalism, the proposed model is able to describe accurately mean ionic activity coefficients and liquid densities of electrolyte solutions including Na+, K+, Ca2+, Mg2+, Cl-, Br- and SO4 2- from 298.15K to 473.15K using mostly temperature independent parameters, with sole exception being the volume of anions. CO2 is modeled as a non-associating molecule, and temperature-dependent CO2-H2O and CO2-ion cross interactions are used to obtain CO2 solubilities in H2O and in single ion electrolyte solutions. Without any additional fitting parameters, CO2 solubilities in mixed electrolyte solutions and synthetic brines are predicted, in good agreement with experimental measurements.

Original languageEnglish
Pages (from-to)185-197
Number of pages13
JournalGeochimica et Cosmochimica Acta
Volume176
DOIs
Publication statusPublished - 1 Mar 2016

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electrolyte
Electrolytes
solubility
Solubility
Fluids
fluid
Ions
modeling
ion
Brines
Density of liquids
activity coefficient
Activity coefficients
Coulomb interactions
Anions
anion
temperature
Temperature
Molecules
liquid

ASJC Scopus subject areas

  • Geochemistry and Petrology

Cite this

Modeling of CO2 solubility in single and mixed electrolyte solutions using statistical associating fluid theory. / Jiang, Hao; Panagiotopoulos, Athanassios Z.; Economou, Ioannis.

In: Geochimica et Cosmochimica Acta, Vol. 176, 01.03.2016, p. 185-197.

Research output: Contribution to journalArticle

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