Assessment of COSMO-SAC Predictions for Solid-Liquid Equilibrium in Binary Eutectic Systems

As green and sustainable solvents, deep eutectic solvents (DESs) have received wide attention in various fields. Predictions of solid-liquid equilibrium (SLE) make it easier to choose DES constituents from a large pool of potential compounds. The conductor-like screening model for segment activity coefficient (COSMO-SAC) predictions for the SLE of 94 nonsalt and 122 salt-based binary eutectic systems was evaluated in this study. It was found that the COSMO-SAC model can provide satisfactory predictions for the eutectic point of most nonsalt eutectic systems. Similar results were obtained when using the ideal solution model. The salt was represented in salt-based eutectic systems using one of two methods: as an ion pair or as fully dissociated ions. COSMO-SAC predictions for salt-based eutectic systems were unsatisfactory regardless of the salt representation method used. This inaccuracy in predicting SLE in the salt-based eutectic systems is not only due to model limitations but also due to the lack of reliable melting properties for thermally unstable salts.

Automated summary

Deep eutectic solvents (DESs), as green and sustainable solvents, have gained significant attention in various fields. This study evaluated the predictions of the conductor-like screening model for segment activity coefficient (COSMO-SAC) for the solid-liquid equilibrium (SLE) of different eutectic systems. The results showed that the COSMO-SAC model provided satisfactory predictions for most nonsalt eutectic systems, but unsatisfactory predictions for salt-based eutectic systems, which could be due to both model limitations and the lack of reliable melting properties for thermally unstable salts.