Structures of Cl-(H20)n and F-(H2O)n(n=2,3,...15) Clusters. Molecular Dynamics Computer Simulations

Abstract

We have performed molecular dynamics calculations on CI(-)(H2O)n and F(-)(H2O)n (n=2,3,...15) clusters. The calculations show that the F(-) ion is solvated in these clusters, while CI(-) remains attached to the water in the clusters. We also obtained the minimum energy structures for the CI(-)(H2O)n and F(-)(H2O)n (n=6,7,8) clusters. From the comparison of these structures with the dynamical structures we conclude that the solvation of F(-) ion is due to the entropy effect.

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Document Details

Document Type
Technical Report
Publication Date
Nov 01, 1993
Accession Number
ADA273474

Entities

People

  • L. Perera
  • M. Berkowitz

Organizations

  • University of North Carolina at Chapel Hill

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemistry
  • Computational Science
  • Computer Simulations
  • Computers
  • Distribution Functions
  • Energy
  • Equations
  • Equations Of Motion
  • Experimental Data
  • Hydration
  • Military Research
  • Molecular Dynamics
  • North Carolina
  • Polarization
  • Simulations
  • Solvation
  • Spectra

Fields of Study

  • Physics

Readers

  • Computational Fluid Dynamics (CFD)
  • Organic Chemistry
  • Theoretical Analysis.