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arXiv · 2303.16980

Evaluation and Refinement of the novel predictive electrolyte model COSMO-RS-ES based on solid-liquid equilibria of salts and Gibbs free Energies of Transfer of Ions

Simon Müller·Christoph Taeschler·Andreas Klein·Irina Smirnova
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Abstract

The new predictive electrolyte model COSMO-RS-ES is evaluated and refined for the calculation of solubilities of salts in mixed solvent systems. It is demonstrated that the model is capable of predicting solid-liquid equilibria at 25 {\deg}C for ammonium and alkali metal salts quite accurately in a wide variety of solvent mixtures. Furthermore, through the introduction of Gibbs free energies of transfer of single ions it is shown that the model performance can be improved even further. This new data type also allows for an ion-specific way of evaluating the model for the first time. For some systems when calculating the solubility, larger deviations are observed, but for the vast majority of systems the model delivers good predictions. This shows that COSMO-RS-ES is a valuable tool for calculation of phase equilibria in electrolyte systems especially when the scarcity of data impede the application of models that require a higher number of parameters.

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Simon Müller, Christoph Taeschler, Andreas Klein, Irina Smirnova. 2023-03-29. Evaluation and Refinement of the novel predictive electrolyte model COSMO-RS-ES based on solid-liquid equilibria of salts and Gibbs free Energies of Transfer of Ions. https://doi.org/10.1016/j.fluid.2018.10.023

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