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Article Dans Une Revue Chemical Physics Letters Année : 2010

Temperature effects on Lanthanoids (III) hydration structure and dynamics.

Résumé

We studied temperature dependence of lanthanoid (III) cations hydration by molecular dynamics simulations using explicit polarization. The main effect of the temperature (T) is to increase exchange frequencies between the two main stoichiometries and the proportions of the minor species. Activation energies for self-exchange reaction have a minimum in the middle of the series and the CN values of all Ln3+ ions tends to a limit 8.5 value at high temperature. Linear variations are found through the series for the Gibbs energies of water exchange reactions being at the origin of the coordination number sigmoidal variation across the series.

Dates et versions

hal-00535910 , version 1 (14-11-2010)

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Magali Duvail, Pierre Vitorge, Riccardo Spezia. Temperature effects on Lanthanoids (III) hydration structure and dynamics.. Chemical Physics Letters, 2010, 498 (1-3), pp.90-96. ⟨10.1016/j.cplett.2010.08.048⟩. ⟨hal-00535910⟩
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