Size dependence of hydrophobic hydration at electrified gold/water interfaces.

ABSTRACT: Hydrophobic hydration at metal/water interfaces actively contributes to the energetics of electrochemical reactions, e.g. [Formula: see text] and [Formula: see text] reduction, where small hydrophobic molecules are involved. In this work, constant applied potential molecular dynamics is employed to study hydrophobic hydration at a gold/water interface. We propose an adaptation of the Lum-Chandler-Weeks (LCW) theory to describe the free energy of hydrophobic hydration at the interface as a function of solute size and applied voltage. Based on this model we are able to predict the free energy cost of cavity formation at the interface directly from the free energy cost in the bulk plus an interface-dependent correction term. The interfacial water network contributes significantly to the free

SUBMITTER: Serva A 

PROVIDER: S-EPMC8053995 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature