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Solvation thermodynamics of nonionic solutes
The Journal of Chemical Physics, 1984A generalized process of solvation is defined. It is argued that the thermodynamics of this solvation process is more informative as compared with other processes suggested before. Numerical examples are presented and compared with some recently published related data.
A. Ben-Naim, Y. Marcus
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Thermodynamics of solvation in mixed solvents
Chemical Society Reviews, 1993W Earle Waghorne
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Nonideal gas solvation thermodynamics
The Journal of Chemical Physics, 2007General expressions are obtained for the thermodynamic properties of nonideal gases of arbitrary composition. These include the equation of state and solvation thermodynamic functions of mixtures with any number of components, expanded to first order in total number density.
Dor, Ben-Amotz, B, Widom
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Solvation Thermodynamics: Theory and Applications
The Journal of Physical Chemistry B, 2005Potential distribution and coupling parameter theories are combined to interrelate previous solvation thermodynamic results and derive several new expressions for the solvent reorganization energy at both constant volume and constant pressure. We further demonstrate that the usual decomposition of the chemical potential into noncompensating energetic ...
Dor, Ben-Amotz +2 more
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Solvation of Proteins: Linking Thermodynamics to Geometry
Physical Review Letters, 2007We calculate the solvation free energy of proteins in the tube model of Banavar and Maritan [Rev. Mod. Phys. 75, 23 (2003)10.1103/RevModPhys.75.23] using morphological thermodynamics which is based on Hadwiger's theorem of integral geometry. Thereby we extend recent results by Snir and Kamien [Science 307, 1067 (2005)10.1126/science.1106243] to hard ...
Hansen-Goos, H. +3 more
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Interfacial solvation thermodynamics
Journal of Physics: Condensed Matter, 2016Previous studies have reached conflicting conclusions regarding the interplay of cavity formation, polarizability, desolvation, and surface capillary waves in driving the interfacial adsorptions of ions and molecules at air-water interfaces. Here we revisit these questions by combining exact potential distribution results with linear response theory ...
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A thermodynamic analysis of solvation
The Journal of Chemical Physics, 1988The free energy, energy, and entropy of solvation, relative to the pure liquid, are analyzed. By a coupling parameter integration it is shown that only averages over the solute–solvent interaction energy contribute to the free energy and that the solvent–solvent interaction term, which contributes the so-called cavity (solvent reorganization) term to ...
Hsiang-Ai Yu, Martin Karplus
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Solvation thermodynamics of cyclohe×ane
Canadian Journal of Chemistry, 2000The solvation thermodynamics of cyclohexane in pure liquid phase and in water is analyzed by means of the theoretical approach developed by Lee. The sum of the work of cavity creation and the dispersive solutesolvent interaction energy reproduces well the experimental Gibbs energy values over the whole temperature range 5100°C. This implies that the
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Thermodynamic-Ensemble Independence of Solvation Free Energy
Journal of Chemical Theory and Computation, 2015Solvation free energy is the fundamental thermodynamic quantity in solution chemistry. Recently, it has been suggested that the partial molar volume correction is necessary to convert the solvation free energy determined in different thermodynamic ensembles.
Song-Ho, Chong, Sihyun, Ham
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Partial Solvation Parameters and Mixture Thermodynamics
The Journal of Physical Chemistry B, 2012The recently introduced partial solvation parameters (PSPs) are molecular descriptors that combine elements from quantum mechanics with the QSPR/LSER/solvatochromic and solubility parameter approaches. Basic regularities and universalities exhibited by PSPs are examined in this work and the concepts of homosolvation, heterosolvation and solvation ...
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