Ion Pair Solvation

Abstract

New tools for the computational simulation of ion and ion pair dynamics in the gas phase and in solution have been developed. Both classical and quantum mechanical methods were explored. Monte Carlo techniques for incorporating thermodynamic equilibrium effects of surrounding solvent molecules have been incorporated into the computer codes. New techniques for computing highly accurate weak interaction energies among anions and solvent molecules have been development and tested. Keywords: Solvation; Ion pairs.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Sep 21, 1988
Accession Number
ADA201529

Entities

People

  • Jack Simons

Organizations

  • University of Utah

Tags

Communities of Interest

  • C4I
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Classification
  • Computer Simulations
  • Computers
  • Dynamics
  • Ground State
  • Metastable State
  • Military Research
  • Molecules
  • Monte Carlo Method
  • Perturbation Theory
  • Scientists
  • Security
  • Simulations
  • Simulators
  • Solvation

Fields of Study

  • Chemistry

Readers

  • Computational Fluid Dynamics (CFD)
  • Quantum Chemistry

Technology Areas

  • Quantum Computing