Calculations of individual ionic activity coefficients of chloride salt in aqueous solutions

Individual ionic activity coefficients of several chloride salts in aqueous solutions are predicted using the II + IW theory. The two combinations of the II + IW theory proposed in this work are mean spherical approximation plus Born equation. Different calculated ion radii are used in calculations. The predicted results were presented and analyzed compared with the experimental data. The results show that the II + IW theory predicts reasonably well the individual ionic activity coefficients of the specific electrolytes in aqueous solutions. The results show that adjusting ion radius can adjust the ion-ion interaction and improve modeling performance for individual ionic activity coefficients. The electrostatic interaction terms and the effects of ion radius are further studied and discussed. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The individual ionic activity coefficients of chloride salts in aqueous solutions are predicted using the II + IW theory. Two combinations of the II + IW theory, mean spherical approximation plus Born equation, are proposed in this work. Different ion radii are used for calculations. The predicted results are presented and compared with experimental data. The study finds that the II + IW theory can reasonably predict the individual ionic activity coefficients of specific electrolytes in aqueous solutions, and adjusting ion radius can improve the modeling performance.