Molecular Dynamics Computer Simulations of Charged Metal Electrode- Aqueous Electrolyte Interfaces

Abstract

When two different substances are joined, material flows across the interface (sometimes imperceptibly almost) until the chemical potentials of the component species are equalized. When the substances are solid or liquid and some of the chemical species are charged, then the interface develops a net electrical polarization due to the formation of an electric double layer. The main goal of this program of study is to give a molecular basis for understanding the structure and dynamics of electrical double layers at charged metal-aqueous electrolyte interface. The aim is to unify current separate descriptions of surface adsorption and solution behavior and, ultimately, to include a detailed treatment of the surface crystalography and electronic properties of the metal.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Feb 18, 1994
Accession Number
ADA276401

Entities

People

  • James N. Glosli
  • Michael R. Philpott

Organizations

  • International Business Machines Corporation (Armonk, NY)

Tags

Communities of Interest

  • Advanced Electronics

DTIC Thesaurus Topics

  • Charge Density
  • Chemistry
  • Computer Simulations
  • Crystal Structure
  • Diagrams
  • Dynamics
  • Electric Charge
  • Electric Double Layer
  • Electric Fields
  • Electrochemistry
  • Electrodes
  • Electromagnetic Fields
  • Elements
  • Equations Of Motion
  • Military Research
  • Molecular Dynamics
  • Schematic Diagrams

Readers

  • Nanoscale Plasmonic Nanotechnology
  • Surface Engineering/Surface Coating Technology.
  • Theoretical Analysis.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene