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Article Dans Une Revue Chemical Physics Letters Année : 2007

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

Résumé

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 La(H2O)3+(i-1)/La(H2O)3+i population ratios. The reactions are enthalpy driven, and ΔrH0i,298 decreases with i. All these results are consistent with a quite rigid first hydration shell.

Dates et versions

hal-00184474 , version 1 (31-10-2007)

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Magali Duvail, Riccardo Spezia, Thierry Cartailler, Pierre Vitorge. Temperature dependence of hydrated La3+ properties in liquid water, a molecular dynamics simulations study. Chemical Physics Letters, 2007, 448 (1-3), pp.41-45. ⟨10.1016/j.cplett.2007.09.059⟩. ⟨hal-00184474⟩
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