(2jm) Predictive Electrolyte Thermodynamics based on openCOSMO-RS from Infinite Dilution to Ionic Liquids

According to the Working Party on Thermodynamic and Transport Properties of the European Federation of Chemical Engineering (EFCE), electrolyte thermodynamics stands out as a topic of high complexity with a strong need for predictive models. [1] In the past years, we have developed a predictive model for electrolyte systems based on the COSMO-RS theory. [2] This was done using our own open source implementation of the model openCOSMO-RS [3]. This implementation permits the efficient integration of additional a priori information, allowing refined descriptions of the interaction energies. Making the prediction of complex systems feasible in the first place.

We have shown that by using only first principles information, the model has been able to predict mean ionic activity coefficients, liquid-liquid equilibria and solid-liquid equilibria for strong electrolytes in water, mixed solvents and completely non-aqueous systems.[3]

In this work, we show the latest improvements of the model, which allow predicting mixed solvent phase equilibria for strong electrolytes and for ionic liquids at the same time. Widening the range of application of the model from infinite dilution to the ionic liquid state.

References:

[1] Kontogeorgis et al., Ind. Eng. Chem. Res. 60, 4987–5013 (2021).

[2] Klamt et al., J. Phys. Chem. A, 102, 5074–5085 (1998).

[3] Gerlach et al., Fluid Phase Equilib. 560, 113472 (2022).

[4] González de Castilla et al,. J. Mol. Liq. 360, 119398 (2022)

Research Interests

Predictive thermodynamics

Group contribution and ML models for thermophysical property prediction

COSMO-RS

SAFT