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Extension of COSMO-RS for the prediction of the salt effect on liquid-liquid equilibria
Citation Link: https://doi.org/10.15480/882.2347
Publikationstyp
Conference Poster not in Proceedings
Date Issued
2016
Sprache
English
Author(s)
Institut
TORE-DOI
TORE-URI
In many processes, especially in the field of biotechnology, salts are a natural component of the media. Furthermore, the addition of salts allows extraction from aqueous media also for polar components. The modeling of phase equilibria of electrolyte systems has been described with different models. For most models a fitting of component-specific interaction parameters to experimental data of the system is necessary, but in many cases they are not available.
COSMO-RS, as a predictive gE-model, allows the prediction of the distribution behavior of components in different systems, a determination of component-specific interaction parameters is not necessary. An extension of COSMO-RS for electrolyte systems has already been developed in our group. Single systems have been used to demonstrate that the salt effect can be predicted on liquid-liquid phase equilibria [1]. In addition to other adjustments, ion-specific interaction parameters were integrated into the model. These were parameterized based on average ionic activity coefficients in aqueous systems.
In this work, this modeling approach was further developed based on a re-implementation of the COSMO-RS model in our group, so that a significantly larger spectrum of different ions could be successfully integrated into the parameterization. Subsequently, the new model was systematically assessed based on a large database of liquid-liquid phase equilibria of saline systems. The created database contained systems with various solvents, such as alcohols, esters and ketones. Based on this evaluation step, new approaches to improve the description of the interactions of ions have been developed and parametrized on the basis of liquid-liquid phase equilibria. This allowed a quantitatively much more accurate calculation of the phase equilibria in electrolyte systems. In particular, improvements have been achieved for systems containing alcohols. The model achieved good predictions for various quaternary LLE systems.
COSMO-RS, as a predictive gE-model, allows the prediction of the distribution behavior of components in different systems, a determination of component-specific interaction parameters is not necessary. An extension of COSMO-RS for electrolyte systems has already been developed in our group. Single systems have been used to demonstrate that the salt effect can be predicted on liquid-liquid phase equilibria [1]. In addition to other adjustments, ion-specific interaction parameters were integrated into the model. These were parameterized based on average ionic activity coefficients in aqueous systems.
In this work, this modeling approach was further developed based on a re-implementation of the COSMO-RS model in our group, so that a significantly larger spectrum of different ions could be successfully integrated into the parameterization. Subsequently, the new model was systematically assessed based on a large database of liquid-liquid phase equilibria of saline systems. The created database contained systems with various solvents, such as alcohols, esters and ketones. Based on this evaluation step, new approaches to improve the description of the interactions of ions have been developed and parametrized on the basis of liquid-liquid phase equilibria. This allowed a quantitatively much more accurate calculation of the phase equilibria in electrolyte systems. In particular, improvements have been achieved for systems containing alcohols. The model achieved good predictions for various quaternary LLE systems.
DDC Class
620: Ingenieurwissenschaften
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