A Priori Prediction of Thermodynamic Properties of Electrolytes in Mixed Aqueous–Organic Solvents to Extreme Temperatures

Djamali, Essmaiil; Kan, Amy T.; Tomson, Mason B.

doi:10.1021/jp301857m

Cited by 15 publications

(41 citation statements)

References 47 publications

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“…As expected, the model with the most parameters (three-parameter e-Wilson) was found to be most accurate for modeling salt solubility in DMSO, and later also in other solvents. 19 Djamali et al 86 applied the unified theory of electrolytes 87 to model the solubility of NaCl and KCl in mixed solvents containing methanol, ethanol, and water. The LIQUAC model by Li et al 88 was applied extensively to model VLE, LLE, MIAC, and SLE of electrolyte systems.…”

Section: ■ Application Of Thermodynamic Models To Properties and Phas...mentioning

confidence: 99%

Thermodynamic g^E Models and Equations of State for Electrolytes in a Water-Poor Medium: A Review

Held

2020

J. Chem. Eng. Data

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Research on the thermodynamics of electrolytes is timeless, and modeling an electrolyte solution might be considered to be a golden oldie, which was, is, and will be important in the design of processes and new materials in the future. The reason is that electrolytes play important roles in different scientific disciplines, such as material development, technical processes (chemical industry, biotechnology, and pharma and food industries), and most recently the energy sector. Closely connected is the further development of advanced thermodynamic models. The age of digitalization requires robust physical models as the basis for static and dynamic process modeling, and that will provide the basis for surrogate approaches in future machine learning developments. This all brings thermodynamic modeling to a consideration of its most important feature. There are many thermodynamic approaches which have been developed to correlate, model, and predict the properties and phase behavior of electrolytes. Usually, this has been very successful for aqueous electrolyte solutions. However, for solutions with poor water content, electrolyte modeling is challenging. This mini-review summarizes the recent advance of thermodynamic models for electrolyte solutions in a water-poor medium and suggests the required theoretical framework.

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Section: ■ Application Of Thermodynamic Models To Properties and Phas...mentioning

confidence: 99%

Thermodynamic g^E Models and Equations of State for Electrolytes in a Water-Poor Medium: A Review

Held

2020

J. Chem. Eng. Data

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“…Right: Predicted solubility in water + methanol at 466.2K, 72 bar. Data from Djamali et al [Color figure can be viewed in the online issue, which is available at http://wileyonlinelibrary.com. ]…”

Section: The Role Of Solid‐liquid Equilibrium Datamentioning

confidence: 99%

An electrolyte CPA equation of state for mixed solvent electrolytes

2015

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Despite great efforts over the past decades, thermodynamic modeling of electrolytes in mixed solvents is still a challenge today. The existing modeling frameworks based on activity coefficient models are data‐driven and require expert knowledge to be parameterized. It has been suggested that the predictive capabilities could be improved through the development of an electrolyte equation of state. In this work, the Cubic Plus Association (CPA) Equation of State is extended to handle mixtures containing electrolytes by including the electrostatic contributions from the Debye–Hückel and Born terms using a self‐consistent model for the static permittivity. A simple scheme for parameterization of salts with a limited number of parameters is proposed and model parameters for a range of salts are determined from experimental data of activity and osmotic coefficients as well as freezing point depression. Finally, the model is applied to predict VLE, LLE, and SLE in aqueous salt mixtures as well as in mixed solvents. © 2015 American Institute of Chemical Engineers AIChE J, 61: 2933–2950, 2015

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“…Following relations are adopted from previous works to calculate the Gibbs free energy of hydration based on EOS:

Δ_{h} {\overset{G}{true}}_{s a l t}^{*} (|, T, P) = R T normalln φ_{s a l t} (|, T, P, x_{s a l t} \to 0) + ν R T normalln true(\frac{m^{0} d^{0} R T}{1000 P^{0}} true)

where the second term is the conversion from hypothetically ideal gaseous ions being hydrated to the hypothetically ideal 1 m aqueous solution . The reference molality is 1 molar (

m^{0}

= 1 mol/kg) and the standard state pressure (ideal gas) is 1 bar (

P^{0}

= 1 bar).…”

Section: Thermodynamic Properties Of Electrolyte Solutionsmentioning

confidence: 99%

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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A Priori Prediction of Thermodynamic Properties of Electrolytes in Mixed Aqueous–Organic Solvents to Extreme Temperatures

Cited by 15 publications

References 47 publications

Thermodynamic g^E Models and Equations of State for Electrolytes in a Water-Poor Medium: A Review

Thermodynamic g^E Models and Equations of State for Electrolytes in a Water-Poor Medium: A Review

An electrolyte CPA equation of state for mixed solvent electrolytes

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

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A Priori Prediction of Thermodynamic Properties of Electrolytes in Mixed Aqueous–Organic Solvents to Extreme Temperatures

Cited by 15 publications

References 47 publications

Thermodynamic gE Models and Equations of State for Electrolytes in a Water-Poor Medium: A Review

Thermodynamic gE Models and Equations of State for Electrolytes in a Water-Poor Medium: A Review

An electrolyte CPA equation of state for mixed solvent electrolytes

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

Contact Info

Product

Resources

About

Thermodynamic g^E Models and Equations of State for Electrolytes in a Water-Poor Medium: A Review

Thermodynamic g^E Models and Equations of State for Electrolytes in a Water-Poor Medium: A Review