Physics Department, Technical University Munich, 85748 Garching, Germany.
Phys Rev Lett. 2010 Mar 5;104(9):097802. doi: 10.1103/PhysRevLett.104.097802.
Realistic ion-ion and ion-surface potentials from explicit-water simulations are used in implicit-solvent Monte Carlo simulations to study the ionic structure and double-layer forces in a nanometer slab confinement. The highly salt-specific results can be reproduced and rationalized by a simple nonlocal Poisson-Boltzmann theory of a nonadditive primitive model, in which effective hard-sphere radii are obtained from the short-ranged part of the pair potentials. Steric corrections to solvation forces are mainly repulsive and strongly coupled to the ion-surface interactions.
从显式水分子模拟中得到的真实离子-离子和离子-表面势被用于隐式溶剂蒙特卡罗模拟中,以研究纳米片层限制中的离子结构和双层力。高度盐特异性的结果可以通过非加和原始模型的简单非局部泊松-玻尔兹曼理论来重现和合理化,其中有效硬球半径是从对势能的短程部分获得的。溶剂化力的空间位阻修正主要是排斥的,并与离子-表面相互作用强烈耦合。