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

Publikationstyp
Journal Article
Publikationsdatum
2020-02-15
Sprache
English
Author
Müller, Simon orcid-logo
González de Castilla, Andrés 
Taeschler, Christoph 
Klein, Andreas 
Smirnova, Irina orcid-logo
Institut
Thermische Verfahrenstechnik V-8 
TORE-URI
http://hdl.handle.net/11420/3764
Enthalten in
Fluid phase equilibria 
Volume
506
Article Number
112368
Citation
Fluid Phase Equilibria (506): 112368 (2020-02-15)
Publisher DOI
10.1016/j.fluid.2019.112368
Scopus ID
2-s2.0-85074343488
The predictive electrolyte model COSMO-RS-ES is refined to improve the description of systems at 25 °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 interactions between ions and solvent molecules. In addition, the salt solubility database is extended with additional non-aqueous systems containing solvents that have a low (εs<15) dielectric constant and promote near to full ion association. Throughout this work it is demonstrated that liquid-liquid equilibrium calculations and solid-liquid equilibrium predictions for electrolyte systems can be markedly improved with the inclusion of Bjerrum treatment based phenomenological considerations while introducing only one general additional parameter. Our modified approach reinforces the capabilities of COSMO-RS-ES as a powerful predictive tool for the calculation of phase equilibria in systems with scarce experimental data.
Schlagworte
Bjerrum association
COSMO-RS
COSMO-RS-ES
Electrolyte systems
Liquid-liquid equilibria
Low permittivity
Modelling
Phase equilibria
Solid-liquid equilibria