A Molecular Dynamics Study of Aqueous Solutions VI. Remarks on the Hydration Numbers of Alkali and Halide Ions

P. Bopp, K. Heinzinger, G. Jancsó

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

It is proposed to define the hydration number derived from molecular dynamics simulations by the volume integral over the ion-water radial pair distribution function up to the first minimum. In order to compare such numbers with experimental results, the literature on the hydration numbers of alkali and halide ions is examined. Only the hydration numbers derived from x-ray and neutron diffraction studies are defined in a similar way and can be compared with molecular dynamics results. Considering the difficulties in deducing hydration numbers even from these two methods, the agreement might be called fair.

Original languageEnglish
Pages (from-to)620-623
Number of pages4
JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Volume32
Issue number6
DOIs
Publication statusPublished - Jun 1 1977

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Hydration
Alkalies
Molecular Dynamics
halides
hydration
Molecular dynamics
alkalies
Ions
molecular dynamics
aqueous solutions
ions
Even number
Neutron diffraction
Neutron
Molecular Dynamics Simulation
Distribution functions
neutron diffraction
Diffraction
Distribution Function
x ray diffraction

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Mathematical Physics
  • Physics and Astronomy(all)

Cite this

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