Work

Improved ion-pairing equation of state and its use for various property calculations

Year: 2025

Type: article

Abstract: This work utilizes an advanced electrolyte polar perturbed chain SAFT theory (ePPC-SAFT) framework combined with the Binding MSA approach to simulate interactions between ions, solvents, and ion pairs in aqueous and mixed-solvent environments. The model allows a higher flexibility to quantify ion pairing and thus improve the accuracy in predicting key properties, such as mean ionic activity coefficients, solubility, and density. The findings underscore the importance of considering both ion pairing and solvation (here represented through association) in thermodynamic models for both aqueous and mixed solvent systems. The model makes it possible to evaluate the impact of the various molecular interactions for ionic activity coefficients and Gibbs energies of transfer.

Source: Fluid Phase Equilibria

DOI: 10.1016/j.fluid.2025.114396

Authors: Abtin Raeispour Shirazi, Fufang Yang, Tri Dat Ngo, Olivier Bernard, Jean-Pierre Simonin, Jean-Charles de Hemptinne

Institutions: École Normale Supérieure de Lyon, Centre National de la Recherche Scientifique, Université de Lyon, Laboratoire de Chimie, PHENIX laboratory

Language: English

Topic: Phase Equilibria and Thermodynamics

Subfield: Biomedical Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,630

OpenAlex ID: W4407867144

FWCI: 1.171

Cites: 73

Cited by: 5

Related to: 10