Temperature dependence of hydrated La3+ properties in liquid water, a molecular dynamics simulations study

La3+ hydration was studied in the 277–623 K temperature range by molecular dynamics simulations using explicit polarization. Although temperature has virtually no effect on the first hydration shell structural properties, dynamical properties are temperature dependent. Equilibrium constants are deduced from the La ( H 2 O ) ( i - 1 ) 3 + / La ( H 2 O ) i 3 + population ratios. The reactions are enthalpy driven, and Δ r H i , 298 0 decreases with i. All these results are consistent with a quite rigid first hydration shell.