DOI

Clusters of water with various (charged and neutral) solute particles were simulated by molecular dynamics, and the radial profiles of local density, energy, electric potential, normal pressure, and polarization were obtained. The work of cluster formation was calculated. In the basis of an estimate of the surface potential for the vacuum-liquid and liquid-solid interfaces, the linear contribution of the ion charge to the chemical work of solvation was determined. In the case of the K+ ion, the linear contribution to the total work of solvation proved to be practically negligible.

Original languageEnglish
Pages (from-to)701-707
Number of pages7
JournalMolecular Physics
Volume97
Issue number5
DOIs
StatePublished - 1999

    Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

ID: 95719144