Elsevier, Chemical Physics Letters, 1-3(448), p. 41-45
DOI: 10.1016/j.cplett.2007.09.059
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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 (H2O )( i-1)3 + / La(H2O)i3+ population ratios. The reactions are enthalpy driven, and DrH0i,298 decreases with i. All these results are consistent with a quite rigid first hydration shell.