Spohr, Eckhard; Pálinkas, Gabor; Heinzinger, Karl; Bopp, Philippe A.; Probst, M .M.:

A Molecular Dynamics Study of an Aqueous SrCl2 Solution

In: The journal of physical chemistry, Jg. 92 (1988) ; Nr. 23, S. 6754-6761
ISSN: 0022-3654, 0092-7325, 1541-5740
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
A molecular dynamics simulation of a 1.1 m SrC1, solution was performed with an improved central force model for water
at the experimental density at room temperature. The ion-water and ion-ion potentials were derived from ab initio calculations.
The simulation extended over 4 ps at an average temperature of 298 K. The structural properties of the solution are discussed
on the basis of radial distribution functions and the orientation of the water molecules and their geometrical arrangement
in the hydration shells of the ions. The dynamical properties are calculated from various autocorrelation functions. Results
are presented for the influence of the ions on self-diffusion coefficients, hindered translations, librations, and internal vibrations
of the water molecules.