Hydration Gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable
Aude Marjolin1, Christophe Gourlaouen, Carine Clavaguéra
1Laboratoire de Chimie Théorique, Sorbonne Universités, UMPC, CNRS UMR 7616, CC 137 4 Place Jussieu, 75252, Paris, Cedex 05, France.
Abstract:
The hydration free energies, structures, and dynamics of open- and closed-shell trivalent lanthanide and actinide metal cations are studied using molecular dynamics simulations (MD) based on a polarizable force field. Parameters for the metal cations are derived from an ab initio bottom-up strategy. MD simulations of six cations solvated in bulk water are subsequently performed with the AMOEBA polarizable force field. The calculated first-and second shell hydration numbers, water residence times, and free energies of hydration are consistent with experimental/theoretical values leading to a predictive modeling of f-elements compounds.
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