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Calculation of thermodynamic equilibria with the predictive electrolyte model COSMO-RS-ES: Improvements for low permittivity systems

Authors :
Andreas Klein
Irina Smirnova
Andrés González de Castilla
Simon Müller
Christoph Taeschler
Source :
Fluid Phase Equilibria. 506:112368
Publication Year :
2020
Publisher :
Elsevier BV, 2020.

Abstract

The predictive electrolyte model COSMO-RS-ES is refined to improve the description of systems at 25{\deg}C in which strong ion pairing is expected due to a low static permittivity of the liquid phase. Furthermore, the short-range ion energy interaction equations have been modified to better describe the misfit and energy interaction terms between ions and solvent molecules. In addition, the salt solubility database is extended with additional non-aqueous systems containing solvents that have a low (\epsilon_s

Details

ISSN :
03783812
Volume :
506
Database :
OpenAIRE
Journal :
Fluid Phase Equilibria
Accession number :
edsair.doi.dedup.....73ac03bd102e1e4a38058217ba64a965