Segue Between Favorable and Unfavorable Solvation

TL;DR

This study uses simulations to explore how solvent density around solutes varies with attractive energy strength, revealing a linear relationship that supports existing solvation theories.

Contribution

It demonstrates a linear variation of solvent density with attractive energy strength across different models, confirming theoretical predictions.

Findings

Solvent density varies linearly with solvent-solute attractive energy.

The linear relationship holds for Lennard-Jones and SPC water models.

Results support Weeks' theory of solvation.

Abstract

Solvation of small and large clusters are studied by simulation, considering a range of solvent-solute attractive energy strengths. Over a wide range of conditions, both for solvation in the Lennard-Jones liquid and in the SPC model of water, it is shown that the mean solvent density varies linearly with changes in solvent-solute adhesion or attractive energy strength. This behavior is understood from the perspective of Weeks' theory of solvation [Ann. Rev. Phys. Chem. 2002, 53, 533] and supports theories based upon that perspective.