Ion-specific excluded-volume correlations and solvation forces.
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.
Kalcher
Immanuel
I
Physics Department, Technical University Munich, 85748 Garching, Germany.
Schulz
Julius C F
JC
Dzubiella
Joachim
J
D000465:Algorithms; D000838:Anions / Q000737:chemistry; D002412:Cations / Q000737:chemistry; D003198:Computer Simulation; D007477:Ions / Q000737:chemistry*; D008956:Models, Chemical; D009010:Monte Carlo Method; D011312:Pressure; D012492:Salts / Q000737:chemistry; D012997:Solvents / Q000737:chemistry*; D013499:Surface Properties; D014867:Water / Q000737:chemistry
D000838:Anions; D002412:Cations; D007477:Ions; D012492:Salts; D012997:Solvents; D014867:Water