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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, Ben-Naim Arieh
exaly +6 more sources
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
doaj +4 more sources
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 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.
europepmc +4 more sources
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
doaj +2 more sources
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
europepmc +5 more sources
Molecular Modelling of Ionic Liquids: Situations When Charge Scaling Seems Insufficient
Molecules, 2023 Charge scaling as an effective solution to the experiment–computation disagreement in molecular modelling of ionic liquids (ILs) could bring the computational results close to the experimental reference for various thermodynamic properties.
Zhaoxi Sun +8 more
doaj +1 more source
Liquids, 2023 There is a remarkable wealth of thermodynamic information in freely accessible databases, the LSER database being a classical example. The LSER, or Abraham solvation parameter model, is a very successful predictive tool in a variety of applications in ...
Costas Panayiotou +3 more
doaj +1 more source
Journal of Ionic Liquids, 2022 It has been increasingly common to investigate dynamic and thermodynamic properties of green solvents at atomistic scales with molecular simulation.
Zhaoxi Sun +5 more
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Thermodynamics of hydronium and hydroxide surface solvation [PDF]
Chemical Science, 2014 The concentration of hydronium and hydroxide at the water–air interface has been debated for a long time. Recent evidence from a range of experiments and theoretical calculations strongly suggests the water surface to be somewhat acidic. Using novel polarizable models we have performed potential of mean force calculations of a hydronium ion, a ...
Hub, Jochen S. +6 more
openaire +7 more sources