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, Jg. 41 (1986), Heft 6, S. 826 - 834
1986Artikel/Aufsatz in ZeitschriftOA Grün
ChemieFakultät für Chemie
Damit verbunden: 1 Publikation(en)
Titel in Englisch:
A Molecular Dynamics Study of the Structure of an Aqueous KC1 Solution
Autor*in:
Migliore, Marco D.;Fornili, Sandro L.;Spohr, EckhardUDE
GND
143257005
LSF ID
49123
ORCID
0000-0001-8148-7575ORCID iD
Sonstiges
der Hochschule zugeordnete*r Autor*in
;
Pálinkás, Gabor;Heinzinger, Karl
Erscheinungsjahr:
1986
Open Access?:
OA Grün
DuEPublico 1 ID
Sprache des Textes:
Englisch

Abstract in Englisch:

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.