Tamura, Yusuke; Tanaka, Kazuko; Spohr, Eckhard; Heinzinger, Karl:
Structural and Dynamical Properties of an LiCl · 3H2O Solution
In: Zeitschrift für Naturforschung A : Journal of Physical Sciences, Jg. 43 (1988), Heft 12, S. 1103 - 1110
1988Artikel/Aufsatz in ZeitschriftOA Embargo
ChemieFakultät für Chemie » Theoretische Chemie
Damit verbunden: 1 Publikation(en)
Titel in Englisch:
Structural and Dynamical Properties of an LiCl · 3H2O Solution
Autor*in:
Tamura, Yusuke
;
Tanaka, Kazuko
;
Spohr, EckhardUDE
GND
143257005
LSF ID
49123
ORCID
0000-0001-8148-7575ORCID iD
Sonstiges
der Hochschule zugeordnete*r Autor*in
;
Heinzinger, Karl
Erscheinungsjahr:
1988
Open Access?:
OA Embargo
Scopus ID
Sprache des Textes:
Englisch

Abstract in Englisch:

An MD simulation of an 18,5 model LiCl aqueous solution was performed with the flexible Bopp-Jancsó-Heinzinger model for water, ion-water pair potentials derived from ab initio calculations and the ion-ion interactions described by a potential of Born-Mayer-Huggins (BMH) type. The comparison with a simulation of the same system, where the ion-ion interactions were described by a (12-6) Lennard-Jones + Coulomb a potential, demonstrates that such a change affects not only the ion-ion but also the ion-water radial distribution functions significantly, and that the results with the BMH potential conform better to X-ray results. The self-diffusion coefficients for water and the ions are found to be lower by almost one order of magnitute compared with dilute solutions.