Hydration Contribution to the Solvation Free Energy of Water-Soluble Polymers.

ABSTRACT: We study the solvation free energy of model water-soluble polymers with an emphasis on better understanding the entropic contribution deriving from the formation of a dynamic hydration layer (DHL). To isolate the solvation free energy due to polymer hydration from contributions that arise from changes in the polymer conformation (and thus solvent-accessible surface area) that ordinarily accompany solvation, we restrict a polymer chain in a rod-like configuration. As in recent works, the nanoscale mobility gradient around the polymer chain, defining the DHL, is quantified through the determination of the Debye-Waller parameter, ⟨u²⟩, for solvent in the vicinity of the polymer. This gradient enables us to easily visualize the DHL around the polymer. Direct computation of th

SUBMITTER: Clark JA 

PROVIDER: S-EPMC12235621 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature