Volume integrals over the radial pair-distribution function, so-called Kirkwood-Buff (KBI) play a central role in theory of solutions, by linking structural with thermodynamic information. The simplest example is compressibility equation, fundamental relation statistical mechanics fluids. Until now, KBI could not be applied to crystals, because strongly diverge when computed standard way. We so...

The partial molar volume (PMV) is a thermodynamic quantity which contains important information about the solute-solvent interactions as well as the solute structure in solution. Additionally, the PMV is the most essential quantity in the analysis of the pressure effect on chemical reactions. This article reviews the recent developments in molecular theories of the PMV, especially the reference...

We study the solvation of amino acids in pure-osmolyte and mixed-osmolyte urea and trimethylamine N-oxide (TMAO) solutions using molecular dynamics simulations. Analysis of Kirkwood-Buff integrals between the solution components provides evidence that in the mixed osmolytic solution, both urea and TMAO are mutually excluded from the amino acid surface, accompanied by an increase in osmolyte-osm...

The aim of this communication was to expand the results of numerical analyses performed by Sun et al. on their experimental solubility of fenofibrate in aqueous mixtures of ethanol and acetone at 298.15 K, in terms of the evaluation of the preferential solvation of this compound by the organic solvents and water in the saturated mixtures based on the inverse Kirkwood-Buff integrals (IKBI). ...

Abstract Equilibrium mole fraction solubility of salicylic acid in nine aqueous-ethanolic mixtures, as well neat water and ethanol, was determined at seven temperatures from T = (293.15 to 323.15) K. Salicylic these mixtures adequately correlated with well-known correlation/prediction methods based on Jouyban-Acree model. Apparent thermodynamic quantities, i.e. Gibbs energy, enthalpy, entropy, ...

The functional shape of a sorption isotherm is determined by underlying molecular interactions. However, doubts have been raised on whether the mechanism can be understood in principle from analyzing curves via range competing models. We shown recently that it possible to translate interactions rigorous statistical thermodynamics. aim this paper fill gap between thermodynamic theory and experim...