Accession Number : ADA310917

Title :   Molecular Dynamics Simulation of Interfacial Electrochemical Processes: Electric Double Layer Screening.

Descriptive Note : Technical rept.,

Corporate Author : LAWRENCE LIVERMORE NATIONAL LAB CA

Personal Author(s) : Philpott, Michael R. ; Glosli, James N.

PDF Url : ADA310917

Report Date : 1996

Pagination or Media Count : 19

Abstract : The status of computer simulations of electric double layers is briefly summarized 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.

Descriptors :   *COMPUTERIZED SIMULATION, *DYNAMICS, *INTERFACES, *ELECTROCHEMISTRY, *MOLECULAR PROPERTIES, *ELECTRIC DOUBLE LAYER, SIMULATION, METALS, DENSITY, WATER, CHARGED PARTICLES, SURFACES, PROFILES, ELECTRODES, ELECTRIC POWER, DIFFUSION, SODIUM CHLORIDE, ELECTROLYTES, ION DENSITY.

Subject Categories : Physical Chemistry
      Inorganic Chemistry
      Electricity and Magnetism
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE