Meier, W.; Bopp, Philippe A.; Probst, M. M.; Spohr, Eckhard; Lin, J.-I.:

Molecular dynamics studies of lanthanum chloride solutions

In: The journal of physical chemistry, Jg. 94 (1990) ; Nr. 11, S. 4672–4682
ISSN: 0022-3654, 0092-7325, 1541-5740
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
Molecular d namics studies are reported for LaCI, solutions at two different concentrations and temperatures, and for isolated
aqueous Lay+ ions. Ion-water clusters La(H,O):+ with n = 61 and n = 100 and systems consisting of one ion and 100
or 200 water molecules in the usual periodic box, as well as solutions of 7 (4) cations and 21 (12) anions in 190 (200) water
molecules, corresponding to 2 and 1 . I m solutions, respectively, were investigated. The 2 m solution was investigated at
two different temperatures. The results for the static structure, with special emphasis on the hydration structure of the La3+
ion, are discussed in terms of radial distribution functions and resulting hydration numbers, and various other correlations.
A concentration-dependent hydration number is obtained here for the La3+ ion, decreasing from 12 at infinite dilution to
10.2 at 2 m concentration. These results are compared with X-ray data and discussed in light of the hydration numbers
observed for aqueous ions in general.