Phys. Rev. Lett. 99, 226104 (2007) [4 pages]Specific Ion Adsorption at Hydrophobic Solid SurfacesReceived 11 July 2007; published 29 November 2007 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. © 2007 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.99.226104
DOI:
10.1103/PhysRevLett.99.226104
PACS:
68.08.−p, 68.03.Cd, 82.45.Gj, 82.70.Uv
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