Spohr, Eckhard; Pálinkas, Gabor; Heinzinger, Karl; Bopp, Philippe A.; Probst, M .M.:
A Molecular Dynamics Study of an Aqueous SrCl2 Solution
1988
In: The journal of physical chemistry, Jg. 92 (1988), Heft 23, S. 6754 - 6761
Artikel/Aufsatz in Zeitschrift1988Chemie
Fakultät für Chemie
Titel:
A Molecular Dynamics Study of an Aqueous SrCl2 Solution
Autor(in):
Spohr, EckhardLSF; Pálinkas, Gabor; Heinzinger, Karl; Bopp, Philippe A.; Probst, M .M.
Erscheinungsjahr
1988
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Erschienen in:
Titel:
The journal of physical chemistry
in:
Jg. 92 (1988), Heft 23, S. 6754 - 6761
ISSN:
ISSN:
ISSN:
Signatur der UB

Abstract:

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.