Molecular dynamics studies of lanthanum chloride solutions

摘要: Molecular dynamics studies are reported for LaCl{sub 3} solutions at two different concentrations and temperatures, isolated aqueous La{sup 3+} ions. Ion-water clusters La(H{sub 2}O){sub n}{sup with n = 61 100 systems consisting of one ion or 200 water molecules in the usual periodic box, as well 7 (4) cations 21 (12) anions 190 (200) molecules, corresponding to 2 1.1 m solutions, respectively, were investigated. The solution was investigated temperatures. results static structure, special emphasis on hydration structure ion, discussed terms radial distribution functions resulting numbers, various other correlations. These compared X-ray data light numbers observed ions general.