Chloride concentration and temperature effects on the hydration of Th(IV) ion: a molecular dynamics simulation

Molecular dynamics simulations have been performed to investigate the structural and dynamical properties of the second hydration shell of Th4+ ion at various chloride concentrations and temperatures. When the concentration increases (ca. 5 M), the hydration of Th4+ ion involves the displacement of the water molecules by Cl− ligand and slightly decreases the total coordination number. The residence time of water molecules in the second hydration shell decreases as a function of increasing solution temperature.