In this study, we present a new equation of state for electrolyte solutions, integrating the statistical associating fluid theory for variable range interactions utilizing the generic Mie form and binding Debye–Hückel theories. This equation of state underscores the pivotal role of ion–ion association in determining the properties of electrolyte solutions. We propose a unified framework that simultaneously examines the thermodynamic properties of electrolyte solutions and their electrical conductivity, given the profound impact of ion pairing on this transport property. Using this equation of state, we predict the liquid density, mean ionic activity coefficient, and osmotic coefficient for binary NaCl, Na2SO4, and MgSO4 aqueous solutions at 298.15 K. Additionally, we evaluate the molar conductivity of these systems by considering the fraction of free ions derived from our equation of state in conjunction with two advanced electrical conductivity models. Our results reveal that, while ion–ion association has a minimal influence on the modification of the predicted properties of sodium chloride solutions, their impact on sodium and magnesium sulfate solutions is considerably more noticeable.
Skip Nav Destination
Article navigation
21 April 2024
Research Article|
April 19 2024
Theoretical and practical investigation of ion–ion association in electrolyte solutions
Saman Naseri Boroujeni
;
Saman Naseri Boroujeni
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
Center for Energy Resources Engineering, Department of Chemical and Biochemical Engineering, Technical University of Denmark (DTU)
, Søltofts Plads, Building 229, 2800 Kgs. Lyngby, Denmark
Search for other works by this author on:
B. Maribo-Mogensen
;
B. Maribo-Mogensen
(Conceptualization, Methodology, Supervision, Writing – review & editing)
2
Hafnium Labs ApS.
, Vestergade 16, 3rd floor, 1456 Copenhagen, Denmark
Search for other works by this author on:
X. Liang
;
X. Liang
(Conceptualization, Methodology, Supervision, Writing – review & editing)
1
Center for Energy Resources Engineering, Department of Chemical and Biochemical Engineering, Technical University of Denmark (DTU)
, Søltofts Plads, Building 229, 2800 Kgs. Lyngby, Denmark
Search for other works by this author on:
G. M. Kontogeorgis
G. M. Kontogeorgis
a)
(Conceptualization, Funding acquisition, Methodology, Supervision, Writing – review & editing)
1
Center for Energy Resources Engineering, Department of Chemical and Biochemical Engineering, Technical University of Denmark (DTU)
, Søltofts Plads, Building 229, 2800 Kgs. Lyngby, Denmark
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 160, 154509 (2024)
Article history
Received:
January 17 2024
Accepted:
March 26 2024
Citation
Saman Naseri Boroujeni, B. Maribo-Mogensen, X. Liang, G. M. Kontogeorgis; Theoretical and practical investigation of ion–ion association in electrolyte solutions. J. Chem. Phys. 21 April 2024; 160 (15): 154509. https://doi.org/10.1063/5.0198308
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Dielectric profile at the Pt(111)/water interface
Jia-Xin Zhu, Jun Cheng, et al.
Related Content
Binding Debye–Hückel theory for associative electrolyte solutions
J. Chem. Phys. (October 2023)
Comment on “Binding Debye–Hückel theory for associative electrolyte solutions” [J. Chem. Phys. 159, 154503 (2023)]
J. Chem. Phys. (August 2024)
Activity coefficients of aqueous electrolytes from implicit-water molecular dynamics simulations
J. Chem. Phys. (November 2021)
Deriving force fields with a multiscale approach: From ab initio calculations to molecular-based equations of state
J. Chem. Phys. (September 2022)
Ion–ion association is lost by linearizing the Poisson–Boltzmann equation when deriving the Debye–Hückel equation
J. Chem. Phys. (January 2024)