Migliore, Marco D.; Fornili, Sandro L.; Spohr, Eckhard; Pálinkás, Gabor; Heinzinger, Karl:
A Molecular Dynamics Study of the Structure of an Aqueous KC1 Solution
In: Zeitschrift für Naturforschung A : Journal of Physical Sciences, Vol. 41 (1986), No. 6, pp. 826 - 834
1986article/chapter in journalOA Green
ChemistryFaculty of Chemistry
Related: 1 publication(s)
Title in English:
A Molecular Dynamics Study of the Structure of an Aqueous KC1 Solution
Author:
Migliore, Marco D.;Fornili, Sandro L.;Spohr, EckhardUDE
GND
143257005
LSF ID
49123
ORCID
0000-0001-8148-7575ORCID iD
Other
connected with university
;
Pálinkás, Gabor;Heinzinger, Karl
Year of publication:
1986
Open Access?:
OA Green
DuEPublico 1 ID
Language of text:
English

Abstract in English:

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.