Effect of polarization on the solubility of gases in molten salts

Simonin, Jean‐Pierre

doi:10.1063/1.3544374

Cited by 6 publications

(4 citation statements)

References 67 publications

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“…This model has been found to overestimate the contribution from dipole-dipole interactions 34,35 . On the other hand, it has been shown to provide a satisfactory description of ion [35][36][37] and electron 38 solvation in polar liquids, and of interactions between ions and dipolar solutes in molten salts 39 . Therefore, the ID-MSA model may be expected to give a good description of ion-solvent interactions in the present study.…”

Section: On the Basis Of The Debye And Mcaulay Theory Depicted In Thementioning

confidence: 99%

On the “Born” term used in thermodynamic models for electrolytes

Simonin

2019

The Journal of Chemical Physics

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In the literature, many expressions for the Helmholtz or Gibbs energy of electrolyte solutions have included a term that takes into account the variation of the solution permittivity with the composition of solution (within, e.g., the SAFT formalism). This contribution is often called the "Born" term because it was inspired by the classic expression established by Born to describe the solvation energy of an ion. The present work is an attempt to get more physical insight into this semi-empirical "Born" term. The way in which it has been used in the literature is briefly examined and its typical magnitude is evaluated. Next it is proposed to use the non-primitive mean spherical approximation (MSA) model to calculate the chemical potential of an ion in a solution composed of charged hard spheres (the ions) and dipolar hard spheres (the solvent). The cation and the anion are monovalent monoatomic ions of equal diameter. The dipoles have a different size, and mimic water molecules. The theoretical expressions for this model were found to fulfill the Gibbs-Duhem relation, which suggests that they are correct. A rescaled ion-dipole contribution is introduced, in a form that is suitable for inclusion in electrolyte models. It is compared with a "Born" term expressed in the same framework. It is found that the former is in general not well estimated by the latter. The two might even be of opposite signs in the case of ions of sufficiently small size.

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Section: On the Basis Of The Debye And Mcaulay Theory Depicted In Thementioning

confidence: 99%

On the “Born” term used in thermodynamic models for electrolytes

Simonin

2019

The Journal of Chemical Physics

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“…The entropy change for an equilibrium process can be explained by the Gibbs free energy change (in J/mol), , where (in J/mol) represents the enthalpy change, (in J/mol K) denotes the entropy change, and T (in K) stands for the temperature in Kelvin within the system. In this study, we assume that the noble gas phase transition process consists of a temperature-dependent process and a van der Waals radius that has a polarization effect 4 , 5 . For the solute, a noble gas, to spontaneously separate from the solvent, which takes the form of a molten salt, the translational energy of a solute atom must surpass the intermolecular binding forces trapping it in the salt.…”

Section: Methodsmentioning

confidence: 99%

Semi-empirical model for Henry’s law constant of noble gases in molten salts

Lee,

Williams,

McFarlane

et al. 2024

Sci Rep

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Henry’s law constant, which describes the proportionality of dissolved gas to partial pressure of free gas in liquid–gas equilibrium systems, can also be applied to mass transport applications. In this work, we investigated an approach for determining the solubility of noble gases in a molten salt liquid utilizing the equilibrium concept of Henry’s gas constant. Henry’s gas constant is described as a mathematical function dependent on the van der Waals radius of the noble gas and the temperature of the molten salt. The alteration in Gibbs free energy encompasses contributions from both surface and volume energies. Enthalpy and entropy are deduced from these surface and volume energies in the Gibbs free energy formulation. A comparative analysis was conducted between the conventional method and our proposed model. Moreover, useful chemical properties can be determined from examination of surface and volume energies. Our findings provide an accurate and general theory of Gibbs free energy that can be validated experimentally based on the model proposed herein. This work unifies the prediction of Henry gas constant and subsequently the entropy and enthalpy calculation for noble gases in a molten salt solution to a single functional form using van der Waals radius of the gas and temperature of the system. This functional form is then used to perform a multiple regression method to find two parameters corresponding to the surface energy and volume energy. These two parameters are consistent between all combinations of noble gas and molten salt.

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“…The entropy change for an equilibrium process can be explained by the Gibbs free energy change, ∆G = ∆H − T ∆S, where ∆H represents the enthalpy change, ∆S denotes the entropy change, and T stands for the temperature in Kelvin within the system. In this study, we assume that the noble gas phase transition process consists of a temperature-dependent process and a van der Waals radius that has a polarization effect 4,5 . For the solute, a noble gas, to spontaneously separate from the solvent, which takes the form of a molten salt, the translational energy of a solute atom must surpass the intermolecular binding forces trapping it in the salt.…”

Section: Methodsmentioning

confidence: 99%

Semi-Empirical Model for Henry’s Law Constant of Noble Gases in Molten Salts

Lee,

Williams,

Mcfarlane

et al. 2023

Preprint

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Henry's law constant, which describes the proportionality of dissolved gas to partial pressure of free gas in liquid--gas equilibrium systems, can also be applied to mass transport applications. In this work, we investigated an approach for determining the solubility of noble gases in a molten salt liquid utilizing the equilibrium concept of Henry's gas constant. Henry's gas constant is described as a mathematical function dependent on the van der Waals radius of the noble gas and the temperature of the molten salt. The alteration in Gibbs free energy encompasses contributions from both surface and volume energies. Enthalpy and entropy are deduced from these surface and volume energies in the Gibbs free energy formulation. A comparative analysis was conducted between the conventional method and our proposed model. Moreover, useful chemical properties can be determined from examination of surface and volume energies. Our findings provide an accurate and general theory of Gibbs free energy that can be validated experimentally based on the model proposed herein. This work unifies the prediction of Henry gas constant and subsequently the entropy and enthalpy calculation for noble gases in a molten salt solution to a single functional form using van der Waals radius of the gas and temperature of the system. This functional form is then used to perform a multiple regression method to find two parameters corresponding to the surface energy and volume energy. These two parameters are consistent between all combinations of noble gas and molten salt.

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Effect of polarization on the solubility of gases in molten salts

Cited by 6 publications

References 67 publications

On the “Born” term used in thermodynamic models for electrolytes

On the “Born” term used in thermodynamic models for electrolytes

Semi-empirical model for Henry’s law constant of noble gases in molten salts

Semi-Empirical Model for Henry’s Law Constant of Noble Gases in Molten Salts

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