Molecular Dynamics Study of Aqueous Electrolyte Solutions Near a Structured Sphere

Abstract

Molecular dynamics studies of water and ions around a charged small compact globular object are described. The hypothetical molecular ion C(--) sub 60 is used as the globular model. It is found that the cesium cation is in physical contact on the spherical surface much of the time with an incomplete hydration shell. The chloride ion spends part of the time in a solvent-separated adsorption configuration and part of the time in the diffuse region. No adsorption of the sodium ion onto the spherical surface is observed.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Aug 22, 1994
Accession Number
ADA284010

Entities

People

  • James N. Glosli
  • Michael R. Philpott
  • Sheng-bai Zhu

Organizations

  • International Business Machines Corporation (Armonk, NY)

Tags

Communities of Interest

  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Adsorption
  • Boltzmann Equation
  • Chemical Compounds
  • Chemistry
  • Chlorides
  • Classification
  • Computer Simulations
  • Distribution Functions
  • Electrolytes
  • Fullerenes
  • Military Research
  • Molecular Dynamics
  • Molecules
  • Physics
  • Security
  • Simulations
  • United States

Fields of Study

  • Physics

Readers

  • Computational Modeling and Simulation
  • Electrochemical Engineering/ Fuel Cell Technologies
  • Quantum Chemistry