Horinek Dominik, Netz Roland R
Physik Department, Technische Universität München, 85748 Garching, Germany.
Phys Rev Lett. 2007 Nov 30;99(22):226104. doi: 10.1103/PhysRevLett.99.226104. Epub 2007 Nov 29.
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.
利用具有可极化水和离子力场的疏水自组装单分子层中离子的分子动力学模拟，来提取Na⁺以及卤离子Cl⁻、Br⁻和I⁻的平均力势。与空气 - 水界面类似，大的卤离子被吸引到表面，这可追溯到表面改性的离子水合作用。对总有效相互作用进行参数化，并在泊松 - 玻尔兹曼理论中使用，以计算有限离子浓度下的表面电势和界面张力，结果与实验定性一致。
