ePC-SAFT advanced - Part I: Physical meaning of including a concentration-dependent dielectric constant in the born term and in the Debye-Hückel theory

Bülow, Mark; Ascani, Moreno; Held, Christoph

doi:10.1016/j.fluid.2021.112967

Cited by 34 publications

(46 citation statements)

References 35 publications

(46 reference statements)

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“…The most recent version is called 'ePC-SAFT advanced', and it contains the Born term altered by a concentration-dependent dielectric constant. [43] The theory is briefly discussed in the following.…”

Section: Thermodynamic Frameworkmentioning

confidence: 99%

“…Later, PC-SAFT was extended to include electrostatic interionic interactions [59] and to account for the change of the dielectric constant at different concentrations. [34] Recently, an altered Born term was introduced within ePC-SAFT, [43] which accounts for electrostatic interactions between charged components and their surrounding medium. The resulting residual Helmholtz energy is given as the sum of all contributions according to Eq.…”

Section: Thermodynamic Frameworkmentioning

confidence: 99%

“…Modeling the phase behavior of electrolyte systems has been performed by different groups; these already included the Born theory into thermodynamic models e. g., the electrolyte Cubic-Plus-Association (eCPA), [22][23][24] Peng-Robinson [25,26] and Soave-Redlich-Kwong [22] models and electrolyte Perturbed-Chain Statistical Associating Fluid Theory (ePC-SAFT) [27][28][29][30][31][32][33][34][35][36][37][38][39][40][41][42] as well as the most recent version, 'ePC-SAFT advanced'. [43] In that work the Born term was altered by a concentration-dependent dielectric constant. This allowed for a more predictive treatment of binary data (activity and osmotic coefficients) and for calculation of transfer properties (Gibbs free energies of solvation and transfer) [43] .…”

Section: Introductionmentioning

confidence: 99%

“…[43] In that work the Born term was altered by a concentration-dependent dielectric constant. This allowed for a more predictive treatment of binary data (activity and osmotic coefficients) and for calculation of transfer properties (Gibbs free energies of solvation and transfer) [43] .…”

Section: Introductionmentioning

confidence: 99%

“…In the present work, 'ePC-SAFT advanced' which includes an altered Born term [43] was further investigated for predicting LLE of mixed solvents containing dissolved electrolytes. Furthermore, the role of an appropriate expression of the dielectric constant as function of the system composition was studied with respect to the impact on the quality of the predicted LLE.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Prediction of salting‐out in liquid‐liquid two‐phase systems with ePC‐SAFT: Effect of the Born term and of a concentration‐dependent dielectric constant

Ascani

Held

2021

Z. Anorg. Allg. Chem.

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We dedicate this to honor the 60 th birthday of Prof. Christoph Janiak for outstanding networking activities and great research.Knowledge on phase equilibria is of crucial importance in designing industrial processes. However, modeling phase equilibria in liquid-liquid two-phase systems (LLTPS) containing electrolytes is still a challenge for electrolyte thermodynamic models and modeling still requires a lot of experimental input data. Further, modeling electrolyte solutions requires accounting for different physical effects in the electrolyte theory, especially the change of the dielectric properties of the medium at different compositions and the related change of solvation free energy of the dissolved ions. In a previous work, the Born term was altered by combining it with a concentration-dependent dielectric constant within the framework of electrolyte Perturbed-Chain Statistical Associating Fluid Theory (ePC-SAFT), and hence called 'ePC-SAFT advanced'. In the present work, ePC-SAFT advanced was validated against liquid-liquid equilibria (LLE) of LLTPS water + organic solvents + alkali halides as well as aqueous two-phase systems containing the phase formers poly (propylene glycol) and an ionic liquid. All the ePC-SAFT parameters were used as published in the literature, and each binary interaction parameter between ion-solvent was set to zero. ePC-SAFT advanced allowed quantitatively predicting the salt effect on LLTPS without adjusting binary interaction parameters, while classical ePC-SAFT or meaningless mixing rules for the dielectric constant term failed in predicting the phase behavior of the LLTPS.

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Section: Thermodynamic Frameworkmentioning

confidence: 99%