Condensed Matter Physics, 1996, No 8, p. 17-36, English
DOI:10.5488/CMP.8.17
Title: STRUCTURE AND DYNAMICS OF WATER AND HYDRATED IONS
NEAR A LIQUID MERCURY SURFACE AS STUDIED BY MOLECULAR DYNAMICS SIMULATIONS
Authors: Josef Bocker, Gergely Toth, Karl Heinzinger
(Max-Planck-Institut fur Chemie (Otto-Hahn-Institut),
P.O.B. 3060, D-55020 Mainz, Germany)
Molecular dynamics simulation studies of pure water and those with
either an additional lithium or iodide ion near a liquid mercury surface
are presented. The mercury-water, mercury-mercury, mercury-alkali
ion, and mercury-halide ion potentials developed recently are
introduced. The structure of the interfaces is described by density
profiles and radial distribution functions. The spectral densities of
the hindered translational motions of water and of both ions, parallel
and perpendicular to the surface, are analysed. The simulation results
are compared with experimental data of liquid mercury and its
liquid-vapour interface.
Comments: Refs. 22, Tabs. 1, Figs. 12.