The structure of water in solutions containing di- and trivalent cations by empirical potential structure refinement

Abstract

Empirical potential structure refinement (EPSR) has been used to build experimentally consistent models of a range of electrolyte solutions containing di- and trivalent cations: Cu(ClO4)2 at concentrations of 0.5 and 2.0 m, and Cr(NO3)3, YCl3 and LaCl3 at a concentration of 1.0 m. The resulting models are used to investigate the perturbation of these electrolytes on the pair distribution and triplet angle correlations between solvent water molecules, compared with those found in the pure solvent. The results elucidate the differences that derive from the reflected range of highly structured local cation environments and provide a complementary viewpoint on the hydration shell geometries.