(747e) Association-Based Activity Coefficient Model for Electrolyte Solutions

This work presents an association-based activity coefficient model that explicitly considers the solution non-ideality due to associations among ions and solvent species. Built upon the electrolyte Nonrandom Two-liquid model (eNRTL), the model greatly improves the accuracy of eNRTL for strongly associating electrolyte solutions due to presence of ionic species with high surface charge density. The model successfully correlates mean ionic activity coefficients of 46 aqueous single-salt systems from 10 cations and 5 anions at 298.15 K up to their solubility limits. With the ion-specific association parameters identified, the model accurately predicts activity and osmotic coefficients for aqueous mixed-salt systems at 298.15 K. The temperature dependence of the model results and the ability to accurately correlate phase behavior of mixed-solvent electrolytes have been examined. With superior accuracy over a wide range of concentration and temperature, the model represents a major advancement over eNRTL and has a great potential to be the next-generation model for electrolyte solutions.