Revision and extension of a COSMO-RS based model for electrolyte systems: from infinite dilution to the fused salt state

Publikationstyp
Doctoral Thesis
Date Issued
2025
Sprache
English
Author(s)
González de Castilla, Andrés  orcid-logo
Advisor
Smirnova, Irina  orcid-logo
Referee
Klamt, Andreas  
Title Granting Institution
Technische Universität Hamburg
Place of Title Granting Institution
Hamburg
Examination Date
2025-10-24
Institute
Thermische Verfahrenstechnik V-8  
TORE-DOI
10.15480/882.16280
TORE-URI
https://hdl.handle.net/11420/59534
Citation
Technische Universität Hamburg (2025)
The COSMO-RS-ES model is a predictive electrolyte model capable of describing phase equilibria in a wide range of aqueous and mixed aqueous systems. The performance of the model for non-aqueous electrolyte systems is enhanced by means of a thermodynamically consistent extension of the Pitzer-Debye-Hückel term. This extension considers the compositional derivatives of the mixture and corrections for systems with a low relative permittivity. Finally, the COSMO-RS based term is revised and a new COSMO-RS-ES+ model is introduced, which provides a superior overall performance for non-aqueous electrolytes including the pure ionic liquid state.
Subjects
COSMO-RS
COSMO-RS-ES
openCOSMO-RS
Electrolytes
Debye-Hückel
Phase Equilibria
Ionic Liquids
DDC Class
541.3: Physical Chemistry
Lizenz
https://creativecommons.org/licenses/by/4.0/
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