Adsorption of Hydrated Halide Ions on Charged Electrodes. Molecular DynamicsSimulation

摘要

Constant temperature molecular dynamics has been used to simulate the adsorptionof hydrated halide ion X(-) = F(-), Cl(-), Br(-) and I(-), and lithium ion Li(+) on a flat uniformly charged surfaces. The simulations were done with either 214 water molecules and two ions (Li(+) and X(-)) in a box 2.362 nm deep or with 430 water molecules and the two ions in a box 4.320 nm deep. The boxes were periodically replicated in the xy directions. The magnitude of the surface charge