(2jm) Predictive Electrolyte Thermodynamics based on openCOSMO-RS from Infinite Dilution to Ionic Liquids
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
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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, 4987â5013 (2021).
[2] Klamt et al., J. Phys. Chem. A, 102, 5074â5085 (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