Predicting the thermodynamic properties and dielectric behavior of electrolyte solutions using the SAFT‐VR+DE equation of state

Das, Gaurav; Hlushak, S. P.; Ramos, M. Carolina dos; McCabe, Clare

doi:10.1002/aic.14909

Cited by 34 publications

(46 citation statements)

References 122 publications

(171 reference statements)

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“…A capable electrolyte EOS must be able to predict hydration energy especially at standard condition. In Table , the results of present model, electrolyte non‐primitive version of SAFT‐VR (SAFT‐VR + DE) and non‐primitive MSA PC‐SAFT have been compared for several salts. However in this work a simple and primitive version of electrostatic interaction has been utilized and comparison between primitive and non‐primitive models is not a fair judgment while the results show that our model gives the best performance compared to other models.…”

Section: Resultsmentioning

confidence: 99%

“…In Table , the results of present model, electrolyte non‐primitive version of SAFT‐VR (SAFT‐VR + DE) and non‐primitive MSA PC‐SAFT have been compared for several salts. However in this work a simple and primitive version of electrostatic interaction has been utilized and comparison between primitive and non‐primitive models is not a fair judgment while the results show that our model gives the best performance compared to other models. This result can be referred to application of a suitable model for dielectric constant and second because of considering the ion‐solvent interactions by dispersion and association contributions.…”

Section: Resultsmentioning

confidence: 99%

“…Behzadi et al developed an electrolyte SAFT‐VR by incorporating Yukawa interaction potential into SAFT‐VR 14 ; Vapor pressure, solution densities, and activity coefficients calculated using both salt‐specific parameters as well as ion‐specific parameters . The SAFT‐VR + DE (plus dipole and electrolytes) approach developed through a combination of the SAFT‐VR and the non‐primitive model by Zhao et al Recently, Das et al applied the SAFT‐VR + DE to study 19 different 1–1 electrolyte solutions . In the mentioned work, osmotic coefficient, water activity, solution density, Gibbs free energy of hydration and dielectric constant of solution were studied .…”

Section: Introductionmentioning

confidence: 99%

“…The SAFT‐VR + DE (plus dipole and electrolytes) approach developed through a combination of the SAFT‐VR and the non‐primitive model by Zhao et al Recently, Das et al applied the SAFT‐VR + DE to study 19 different 1–1 electrolyte solutions . In the mentioned work, osmotic coefficient, water activity, solution density, Gibbs free energy of hydration and dielectric constant of solution were studied . Ji and Adidharma developed the SAFT2 EOS to represent the properties of aqueous single and mixed electrolyte solutions at high pressure and temperature (473.15 K and 1000 bar) .…”

Section: Introductionmentioning

confidence: 99%

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Prediction of thermodynamic properties of aqueous electrolyte solutions using equation of state

Shahriari

Dehghani

2017

AIChE Journal

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In this study, a predictive model is presented for estimation of second order thermodynamic properties of electrolyte solutions. In order to provide a comprehensive understanding, the capability of modified electrolyte PC‐SAFT up to high pressure and temperature has been studied. In addition to the first order derivative thermodynamic properties, the Gibbs free energy, enthalpy and heat capacity of aqueous electrolyte solutions at infinite dilution are predicted. Using new methodology, the dielectric constant is modified to keep the pressure, temperature, and ionic strength dependency. Our results show that the Born term has a significant contribution on prediction of second order derivative properties. Meanwhile the impact of temperature‐dependent solution dielectric constant on standard state heat capacity is studied. Finally, the isobaric heat capacity at various salt concentrations is predicted without any adjustable parameters. The results of this work indicate an acceptable agreement with experimental data especially at high pressure and temperature. © 2017 American Institute of Chemical Engineers AIChE J, 2017

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Prediction of thermodynamic properties of aqueous electrolyte solutions using equation of state

Shahriari

Dehghani

2017

AIChE Journal

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“…The Born contribution has now been incorporated within cubic and CPA EOSs [26,27], and, more recently, within the ePPC-SAFT [20] and SAFT-VRE [21] approaches. A non-primitive treatment that incorporates a polar solvent within a SAFT formalism has also been presented [17,[28][29][30]. These studies highlight the importance of accurately predicting the dielectric constant of the system, as well as the impact of taking into account ion-pairing phenomena.…”

Section: Introductionmentioning

confidence: 99%

Development of intermolecular potential models for electrolyte solutions using an electrolyte SAFT-VR Mie equation of state

et al. 2016

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We present a theoretical framework and parameterisation of intermolecular potentials for aqueous electrolyte solutions using the statistical associating fluid theory based on the Mie interaction potential (SAFT-VR Mie), coupled with the primitive, non-restricted mean-spherical approximation (MSA) for electrolytes. In common with other SAFT approaches, water is modelled as a spherical molecule with four off-centre association sites to represent the hydrogen-bonding interactions; the repulsive and dispersive interactions between the molecular cores are represented with a potential of the Mie (generalised Lennard-Jones) form. The ionic species are modelled as fully dissociated, and each ion is treated as spherical: Coulombic ion-ion interactions are included at the centre of a Mie core; the ion-water interactions are also modelled with a Mie potential without an explicit treatment of iondipole interaction. A Born contribution to the Helmholtz free energy of the system is included to account for the process of charging the ions in the aqueous dielectric medium. The parameterisation of the ion potential models is simplified by representing the ion-ion dispersive interaction energies with a modified version of the London theory for the unlike attractions. By combining the Shannon estimates of the size of the ionic species with the Born cavity size reported by Rashin and Honig, the parameterisation of the model is reduced to the determination of a single ion-solvent attractive interaction parameter. The resulting SAFT-VRE Mie parameter sets allow one to accurately reproduce the densities, vapour pressures, and osmotic coefficients for a broad variety of aqueous electrolyte solutions; the activity coefficients of the ions, which are not used in the parameterisation of the models, are also found to be in good agreement with the experimental data. The models are shown to be reliable beyond the molality range considered during parameter estimation. The inclusion of the Born free-energy contribution, together with appropriate estimates for the size of the ionic cavity, allows for accurate predictions of the Gibbs free energy of solvation of the ionic species considered. The solubility limits are also predicted for a number of salts; in cases where reliable reference data are available the predictions are in good agreement with experiment.

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A Review of Electrolyte Equations of State with Emphasis on Those Based on Cubic and Cubic-Plus-Association (CPA) Models

et al. 2022

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Predicting the thermodynamic properties and dielectric behavior of electrolyte solutions using the SAFT‐VR+DE equation of state

Cited by 34 publications

References 122 publications

Prediction of thermodynamic properties of aqueous electrolyte solutions using equation of state

Prediction of thermodynamic properties of aqueous electrolyte solutions using equation of state

Development of intermolecular potential models for electrolyte solutions using an electrolyte SAFT-VR Mie equation of state

A Review of Electrolyte Equations of State with Emphasis on Those Based on Cubic and Cubic-Plus-Association (CPA) Models

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