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Calculation of thermodynamic equilibria with the predictive electrolyte model COSMO-RS-ES: Improvements for low permittivity systems
- 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
- Subjects :
- Permittivity
Work (thermodynamics)
General Chemical Engineering
FOS: Physical sciences
General Physics and Astronomy
Thermodynamics
02 engineering and technology
Dielectric
Electrolyte
Ion-association
01 natural sciences
Ion
COSMO-RS
020401 chemical engineering
Physics - Chemical Physics
Phase (matter)
Physics::Chemical Physics
0204 chemical engineering
Physical and Theoretical Chemistry
Condensed Matter - Statistical Mechanics
Chemical Physics (physics.chem-ph)
Statistical Mechanics (cond-mat.stat-mech)
010405 organic chemistry
Chemistry
Computational Physics (physics.comp-ph)
0104 chemical sciences
Condensed Matter::Soft Condensed Matter
Physics - Computational Physics
Subjects
Details
- ISSN :
- 03783812
- Volume :
- 506
- Database :
- OpenAIRE
- Journal :
- Fluid Phase Equilibria
- Accession number :
- edsair.doi.dedup.....73ac03bd102e1e4a38058217ba64a965