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

Abstract

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.