Molecular Dynamics Simulation of Interfacial Electrochemical Processes: ElectricDouble Layer Screening

摘要

The status of computer simulations of electric double layers is brieflysummarized and a road map with bottle necks for solving the important problems in the atomic scale simulation of interfacial electrochemical processes is proposed. As an example of recent activity, efforts to simulate screening in electric double layers are described. Molecular dynamics simulations on systems about 4 nm thick, containing up to 1600 water molecules and NaCl at 1M to 3M concentrations, are shown to exhibit the main components of electric double layers at charged metal surfaces. Ion and water density profiles across the system show: a bulk electrolyte zone, a diffuse layer that screens the charge on the electrode and a layer of oriented water on the surface.