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Molecular dynamics simulations of ions at a hydrophobic self-assembled monolayer with polarizable force fields for water and ions are used to extract potentials of mean force for Na+ and the halide ions Cl-, Br-, and I-. Similar to the air-water interface, the large halide ions are attracted to the surface, which is traced back to surface-modified ion hydration. The total effective interaction is parametrized and used within Poisson-Boltzmann theory to calculate surface potentials and interfacial tensions at finite ion concentration in qualitative agreement with experiments.
Horinek et al. (Thu,) studied this question.