Journal of Molecular Modeling

, 20:2471 | Cite as

Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics

  • Aude Marjolin
  • Christophe Gourlaouen
  • Carine Clavaguéra
  • Pengyu Y. Ren
  • Jean-Philip Piquemal
  • Jean-Pierre Dognon
Original Paper
Part of the following topical collections:
  1. Topical Collection QUITEL 2013


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.

Graphical Abstract

Solvation free energy of the actinide (III) and lanthanide (III) cations in water: AMOEBA vs. reference data


Hydration free energy Lanthanides Actinides f-elements Polarizable force fields 



P. Y. R. thanks support by the National Institute of Health (R01GM106137). A.M. thanks the CEA for a PhD grant. J.-P. D. thanks the CEA nuclear energy division DEN/RBPCH for financial support. This work was granted access to the HPC resources of [CCRT/CINES/IDRIS] under the allocation c2013086146 made by GENCI (Grand Equipement National de Calcul Intensif).

Supplementary material

894_2014_2471_MOESM1_ESM.docx (34 kb)
ESM 1 MRCI results; validation on metal-water cluster interaction energies; structural data from SBC 216 H2O and PBC 215 H2O MD; hydration Gibbs free energies. Supporting information for this article is available on the WWW under (DOCX 34 kb)


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Copyright information

© Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  1. 1.Laboratoire de Chimie ThéoriqueSorbonne Universités, UMPC, CNRS UMR 7616ParisFrance
  2. 2.Laboratoire de Chimie Moléculaire et de catalyse pour l’EnergieCEA, CNRS UMR 3299, CEA SaclayGif-sur YvetteFrance
  3. 3.Laboratoire de Chimie QuantiqueUniversité de Strasbourg, CNRS UMR 7177StrasbourgFrance
  4. 4.Laboratoire de Chimie MoléculaireDepartment of Chemistry, Ecole Polytechnique, CNRSPalaiseauFrance
  5. 5.Department of Biomedical engineeringUniversity of Texas at AustinAustinUSA

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