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Prediction of salting‐out in liquid‐liquid two‐phase systems with ePC‐SAFT: Effect of the Born term and of a concentration‐dependent dielectric constant
Author(s) -
Ascani Moreno,
Held Christoph
Publication year - 2021
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.202100032
Subject(s) - electrolyte , thermodynamics , dielectric , solvation , ionic liquid , work (physics) , chemistry , phase (matter) , gibbs free energy , ion , materials science , organic chemistry , physics , optoelectronics , electrode , catalysis
Knowledge on phase equilibria is of crucial importance in designing industrial processes. However, modeling phase equilibria in liquid‐liquid two‐phase systems (LLTPS) containing electrolytes is still a challenge for electrolyte thermodynamic models and modeling still requires a lot of experimental input data. Further, modeling electrolyte solutions requires accounting for different physical effects in the electrolyte theory, especially the change of the dielectric properties of the medium at different compositions and the related change of solvation free energy of the dissolved ions. In a previous work, the Born term was altered by combining it with a concentration‐dependent dielectric constant within the framework of electrolyte Perturbed‐Chain Statistical Associating Fluid Theory (ePC‐SAFT), and hence called ‘ePC‐SAFT advanced’. In the present work, ePC‐SAFT advanced was validated against liquid‐liquid equilibria (LLE) of LLTPS water+organic solvents+alkali halides as well as aqueous two‐phase systems containing the phase formers poly (propylene glycol) and an ionic liquid. All the ePC‐SAFT parameters were used as published in the literature, and each binary interaction parameter between ion‐solvent was set to zero. ePC‐SAFT advanced allowed quantitatively predicting the salt effect on LLTPS without adjusting binary interaction parameters, while classical ePC‐SAFT or meaningless mixing rules for the dielectric constant term failed in predicting the phase behavior of the LLTPS.