Tamura, Yosuke; Tanaka, Koichi; Spohr, Eckhard; Heinzinger, Karl:

Structural and Dynamical Properties of an LiCl 3H2O Solution

In: Zeitschrift für Naturforschung, Section A, a journal of physical sciences, Jg. 43 (1988) ; Nr. 12, S. 1103-1110
ISSN: 0932-0113, 0044-3166, 0340-4811
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
Abstract:
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.