Solvation Thermodynamics and Its Applications [PDF]
EntropyIn 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.
Arieh Ben-Naim
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A van der Waals Model of Solvation Thermodynamics [PDF]
EntropyExploiting 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 ...
Attila Tortorella, Giuseppe Graziano
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Concentration Scales and Solvation Thermodynamics: Some Theoretical and Experimental Observations Regarding Spontaneity and the Partition Ratio [PDF]
EntropyThe solvation thermodynamics (ST) formalism proposed by A. Ben-Naim is a mathematically rigorous and physically grounded theory for describing properties related to solvation.
Diego J. Raposo da Silva +2 more
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Solvation thermodynamics from cavity shapes of amino acids. [PDF]
PNAS Nexus, 2023 Abstract According to common physical chemistry wisdom, the solvent cavities hosting a solute are tightly sewn around it, practically coinciding with its van der Waals surface. Solvation entropy is primarily determined by the surface and the volume of the cavity while enthalpy is determined by the solute–solvent interaction. In this work,
Azizi K, Laio A, Hassanali A.
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Differences in solvation thermodynamics of oxygenates at Pt/Al2O3 perimeter versus Pt(111) terrace sites [PDF]
iScience, 2023 Summary: A prominent role of water in aqueous-phase heterogeneous catalysis is to modify free energies; however, intuition about how is based largely on pure metal surfaces or even homogeneous solutions.
Ricardo A. Garcia Carcamo +7 more
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Solvation Thermodynamics from the Perspective of Endpoints DFT. [PDF]
J Phys Chem B, 2020 Solvation thermodynamics is concerned with the evaluation and physical interpretation of solvation free energies. Endpoints DFT provides a framework for computing solvation free energies by combining molecular simulations with a version of the classical density-functional theory of solutions which focuses on ω, the indirect (solvent-mediated) part of ...
Levy RM, Matubayasi N, Zhang BW.
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Solvation Thermodynamics in Different Solvents: Water-Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory. [PDF]
J Chem Inf Model, 2020 Reliable information on partition coefficients plays a key role in drug development, as solubility decisively affects bioavailability. In a physicochemical context, the partition coefficient of a solute between two different solvents can be described as a function of solvation free energies.
Kraml J +6 more
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Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt-water mixtures. [PDF]
J Comput Aided Mol Des, 2022 AbstractHydration thermodynamics play a fundamental role in fields ranging from the pharmaceutical industry to environmental research. Numerous methods exist to predict solvation thermodynamics of compounds ranging from small molecules to large biomolecules.
Waibl F +4 more
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Signatures of Solvation Thermodynamics in Spectra of Intermolecular Vibrations. [PDF]
J Chem Theory Comput, 2017 This study explores the thermodynamic and vibrational properties of water in the three-dimensional environment of solvated ions and small molecules using molecular simulations. The spectrum of intermolecular vibrations in liquid solvents provides detailed information on the shape of the local potential energy surface, which in turn determines local ...
Persson RAX +4 more
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Relationship between Solvation Thermodynamics from IST and DFT Perspectives. [PDF]
J Phys Chem B, 2017 Inhomogeneous solvation theory (IST) and classical density functional theory (DFT) each provide a framework for relating distribution functions of solutions to their thermodynamic properties. As reviewed in this work, both IST and DFT can be formulated in a way that use two "end point" simulations, one of the pure solvent and the other of the solution,
Levy RM, Cui D, Zhang BW, Matubayasi N.
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