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

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.