Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects.

ABSTRACT: The roles of cations and anions are different in the perturbation on solvation, and thus, the analyses of the separated contributions from cations and anions are useful to establish molecular pictures of ion-specific effects. In this work, we investigate the effects of cations, anions, and water separately in the solvation of n-alcohols and n-alkanes by free-energy decomposition. By utilising energy-representation theory of solvation, we address the contributions arising from the direct solute-solvent interactions and the excluded-volume effects. It is found that the change in solvation of n-alcohols and n-alkanes upon addition of salt depends primarily on the anion species. The direct interaction between the anion and solute is in agreement with the Setschenow

SUBMITTER: Hervo-Hansen S 

PROVIDER: S-EPMC10763565 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature