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Entropy
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Solvation Thermodynamics and Its Applications
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Solvation Thermodynamics and Its Applications

A special issue of Entropy (ISSN 1099-4300). This special issue belongs to the section "Thermodynamics".

Deadline for manuscript submissions: closed (30 June 2024) | Viewed by 6166

Special Issue Editor

Prof. Dr. Arieh Ben-Naim

E-Mail Website
Guest Editor
Department of Physical Chemistry, The Hebrew University of Jerusalem, Givat Ram, Jerusalem 91904, Israel
Interests: water; aqueous solutions; theory of solutions; entropy; the second law and information theory
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The history of solvation thermodynamics is very long. Prior to the 1970s, there were several different definitions of the solvation quantities referred to as standard solution quantities, such as standard Gibbs energy and standard entropy of solution (or hydration, when the solvent is water). It is not clear which of these quantities is truly a measure of the Gibbs energy of interaction between the solute and the solvent.

Traditionally, solvation thermodynamics was studied within the context of thermodynamics. In this context, it could be studied only in the limit of very dilute solutions, i.e., in the concentration range when Henry’s law is obeyed.

In 1978, a new process of solvation was introduced along with the corresponding thermodynamic quantities (Ben-Naim 1978, 1987, 2006). With this new concept, the study of solvation became a powerful tool to probe the extent of interaction between the solute and the solvent, and the effect of the solute on various molecular distribution functions in the solvent.

Any article on new results, either theoretical, experimental or simulated, on solvation thermodynamics will be welcomed.

References:

Ben-Naim, A. Standard thermodynamics of transfer: Uses and misuses. J. Phys. Chem. 1978, 82, 792–803

Ben-Naim, A. Solvation Thermodynamics; Plenum Press: New York,  NY, USA, 1987.

Ben-Naim, A. Molecular Theory of Solutions; Oxford University Press: Oxford UK, 2006.

Prof. Dr. Arieh Ben-Naim
Guest Editor

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Keywords

  • solvation
  • solvation thermodynamics
  • preferential solvation
  • solvation Gibbs energy
  • solvation entropy
  • solute–solvent interaction

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Published Papers (4 papers)

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Research

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12 pages, 725 KiB  
Article
Concentration Scales and Solvation Thermodynamics: Some Theoretical and Experimental Observations Regarding Spontaneity and the Partition Ratio
by Diego J. Raposo da Silva, Jéssica I. R. de Souza and Ricardo L. Longo
Entropy 2024, 26(9), 772; https://doi.org/10.3390/e26090772 - 10 Sep 2024
Viewed by 860
Abstract
The solvation thermodynamics (ST) formalism proposed by A. Ben-Naim is a mathematically rigorous and physically grounded theory for describing properties related to solvation. It considers the solvation process as the transfer of a molecule (“solute”) from a fixed position in the ideal gas [...] Read more.
The solvation thermodynamics (ST) formalism proposed by A. Ben-Naim is a mathematically rigorous and physically grounded theory for describing properties related to solvation. It considers the solvation process as the transfer of a molecule (“solute”) from a fixed position in the ideal gas phase to a fixed position within the solution. Thus, it removes any contribution to the solvation process that is not related to the interactions between this molecule and its environment in the solution. Because ST is based on statistical thermodynamics, the natural variable is number density, which leads to the amount (or “molar”) concentration scale. However, this choice of concentration scale is not unique in classical thermodynamics and the solvation properties can be different for commonly used concentration scales. We proposed and performed experiments with diethylamine in a water/hexadecane heterogeneous mixture to confront the predictions of the ST, based on the amount (or “molar”) concentration scale, and the Fowler–Guggenheim formalism, based on the mole fraction scale. By means of simple acid–base titration and 1H NMR measurements, it was established that the predictions of differences in the solvation Gibbs energy and the partition ratio (or “partition coefficient”) of diethylamine between water and hexadecane are consistent with the ST formalism. Additionally, with current literature data, we have shown additional experimental support for the ST. However, due to the arbitrariness of the relative amount of solvents in the partition ratio, the choice of a single concentration scale within the classical thermodynamics is still not possible. Full article
(This article belongs to the Special Issue Solvation Thermodynamics and Its Applications)
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20 pages, 3513 KiB  
Article
The Joint Solvation Interaction
by Ali Hassanali and Colin K. Egan
Entropy 2024, 26(9), 749; https://doi.org/10.3390/e26090749 - 1 Sep 2024
Viewed by 1166
Abstract
The solvent-induced interactions (SIIs) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect and the joint solvation interaction (JSI). The JSI quantifies the thermodynamic effect of the solvent simultaneously accommodating the solutes, generalizing the typical notion of the [...] Read more.
The solvent-induced interactions (SIIs) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect and the joint solvation interaction (JSI). The JSI quantifies the thermodynamic effect of the solvent simultaneously accommodating the solutes, generalizing the typical notion of the hydrophobic interaction. We present a formal definition of the JSI within the framework of the mixture expansion, demonstrate that this definition is equivalent to the SII between rigid solutes, and propose a method, partially connected molecular dynamics, which allows one to compute the interaction with existing free energy algorithms. We also compare the JSI to the more natural generalization of the hydrophobic interaction, the indirect solvent-mediated interaction, and argue that JSI is a more useful quantity for studying solute binding thermodynamics. Direct calculation of the JSI may prove useful in developing our understanding of solvent effects in self-assembly, protein aggregation, and protein folding, for which the isolation of the JSI from the conformational component of the SII becomes important due to the intra-species flexibility. Full article
(This article belongs to the Special Issue Solvation Thermodynamics and Its Applications)
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9 pages, 255 KiB  
Article
A van der Waals Model of Solvation Thermodynamics
by Attila Tortorella and Giuseppe Graziano
Entropy 2024, 26(8), 714; https://doi.org/10.3390/e26080714 - 22 Aug 2024
Viewed by 1064
Abstract
Exploiting the van der Waals model of liquids, it is possible to derive analytical formulas for the thermodynamic functions governing solvation, the transfer of a solute molecule from a fixed position in the ideal gas phase to a fixed position in the liquid [...] Read more.
Exploiting the van der Waals model of liquids, it is possible to derive analytical formulas for the thermodynamic functions governing solvation, the transfer of a solute molecule from a fixed position in the ideal gas phase to a fixed position in the liquid phase. The solvation Gibbs free energy change consists of two contributions: (a) the high number density of all liquids and the repulsive interactions due to the basic fact that each molecule has its own body leading to the need to spend free energy to produce an appropriate cavity to contain the solute molecule; (b) the ubiquitous intermolecular attractive interactions lead to a gain in free energy for switching-on attractions between the solute molecule and neighboring liquid molecules. Also the solvation entropy change consists of two contributions: (a) there is an entropy loss in all liquids because the cavity presence limits the space accessible to liquid molecules during their continuous translations; (b) there is an entropy gain in all liquids, at room temperature, due to the liquid structural reorganization as a response to the perturbation represented by solute addition. The latter entropy contribution is balanced by a corresponding enthalpy term. The scenario that emerged from the van der Waals model is in qualitative agreement with experimental results. Full article
(This article belongs to the Special Issue Solvation Thermodynamics and Its Applications)

Review

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13 pages, 1214 KiB  
Review
Solvation Thermodynamics and Its Applications
by Arieh Ben-Naim
Entropy 2024, 26(2), 174; https://doi.org/10.3390/e26020174 - 18 Feb 2024
Cited by 1 | Viewed by 2333
Abstract
In this article, we start by describing a few “definitions” of the solvation processes, which were used in the literature until about 1980. Then, we choose one of these definitions and show that it has a simple molecular interpretation. This fact led to [...] Read more.
In this article, we start by describing a few “definitions” of the solvation processes, which were used in the literature until about 1980. Then, we choose one of these definitions and show that it has a simple molecular interpretation. This fact led to a new definition of the solvation process and the corresponding thermodynamic quantities. The new measure of the solvation Gibbs energy has a simple interpretation. In addition, the thermodynamic quantities associated with the new solvation process have several other advantages over the older measures. These will be discussed briefly in the third section. In the fourth section, we discuss a few applications of the new solvation process. Full article
(This article belongs to the Special Issue Solvation Thermodynamics and Its Applications)
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