TY - JOUR
T1 - Modeling of CO2 solubility in single and mixed electrolyte solutions using statistical associating fluid theory
AU - Jiang, Hao
AU - Panagiotopoulos, Athanassios Z.
AU - Economou, Ioannis G.
N1 - Funding Information:
This publication was made possible by NPRP grant number 6-1157-2-471 from the Qatar National Research Fund (a member of Qatar Foundation). The statements made herein are solely the responsibility of the authors. Additional support was provided by the Office of Basic Energy Sciences , U.S. Department of Energy , under Award DE-SC0002128, by the Carbon Mitigation Initiative at Princeton University, and by the 7th European Commission Framework Program for Research and Technological Development for the project “Techno-economic Assessment of CO 2 Quality Effect on Capture, Transport and Storage” (CO2Quest, Project No.: 309102).
Publisher Copyright:
© 2015 Elsevier Ltd.
PY - 2016/3/1
Y1 - 2016/3/1
N2 - 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 SO42- 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.
AB - 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 SO42- 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.
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U2 - 10.1016/j.gca.2015.12.023
DO - 10.1016/j.gca.2015.12.023
M3 - Article
AN - SCOPUS:84953372527
SN - 0016-7037
VL - 176
SP - 185
EP - 197
JO - Geochmica et Cosmochimica Acta
JF - Geochmica et Cosmochimica Acta
ER -