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), Heft 23, S. 6754 - 6761
1988Artikel/Aufsatz in Zeitschrift
ChemieFakultät für Chemie
Damit verbunden: 1 Publikation(en)
Titel:
A Molecular Dynamics Study of an Aqueous SrCl2 Solution
Autor*in:
Spohr, EckhardUDE
GND
143257005
LSF ID
49123
ORCID
0000-0001-8148-7575ORCID iD
Sonstiges
der Hochschule zugeordnete*r Autor*in
;
Pálinkas, Gabor;Heinzinger, Karl;Bopp, Philippe A.;Probst, M .M.
Erscheinungsjahr:
1988

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.