Migliore, Marco D.; Fornili, Sandro L.; Spohr, Eckhard; Pálinkás, Gabor; Heinzinger, Karl:
A Molecular Dynamics Study of the Structure of an Aqueous KCl Solution
1986
In: Zeitschrift für Naturforschung, Heft 41a, S. 826 - 834
Artikel/Aufsatz in Zeitschrift / Fach: Chemie
Fakultät für Chemie
Titel:
A Molecular Dynamics Study of the Structure of an Aqueous KCl Solution
Autor(in):
Migliore, Marco D.; Fornili, Sandro L.; Spohr, Eckhard im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen; Pálinkás, Gabor; Heinzinger, Karl
Erscheinungsjahr
1986
Erschienen in:
Zeitschrift für Naturforschung, Heft 41a, S. 826 - 834
DuEPublico ID
URN

Abstract:

A molecular dynamics simulation of a 2.2 molal aqueous KCl solution has been performed using the ST2 water model. The simulation extended over 5ps at an average temperature of 288 K. The basic box has a side length of 18.74 A and contained 200 water molecules, 8 cations and 8 anions. The structure of the solution is discussed by radial distribution functions, the orientation of the water molecules, and their geometrical arrangement in the first hydration shells. The first shells of K+ and Cl- extend up to 3.52 and 3.84 A, respectively, with the corresponding hydration numbers 7.8 and 7.6. The results are compared with recent neutron and X-ray diffraction data and with findings of previous MC and MD simulations using various water-water potentials.