TL;DR
This paper introduces a non-perturbative theoretical approach to calculate the solvation free energy of polarizable ions at water interfaces, predicting ion adsorption behaviors consistent with molecular dynamics simulations.
Contribution
It provides a novel non-perturbative theory for ion solvation near interfaces, aligning well with simulation results and offering insights into ion adsorption phenomena.
Findings
Larger halogen anions are adsorbed at water interfaces.
Alkali metal cations are repelled from water interfaces.
Theoretical density profiles match molecular dynamics simulations.
Abstract
A non-perturbative theory is presented which allows to calculate the solvation free energy of polarizable ions near a water-vapor and water-oil interfaces. The theory predicts that larger halogen anions are adsorbed at the interface, while the alkali metal cations are repelled from it. The density profiles calculated theoretically are similar to those obtained using the molecular dynamics simulations with polarizable force fields.
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