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

Aude Marjolin 1, 2 Christophe Gourlaouen 3 Carine Clavaguéra 4 Pengyu Y. Ren 5 Jean-Philip Piquemal 1 Jean-Pierre Dognon 2
1 LCT - Laboratoire de chimie théorique
2 LCMCE - Laboratoire de Chimie Moléculaire et de Catalyse pour l'Energie (ex LCCEF)
NIMBE UMR 3685 - Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M)
3 Laboratoire de Chimie Quantique
4 LCM - Laboratoire de chimie moléculaire
5 University of Texas at Austin (UNITED STATES)
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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Journal articles
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https://hal.archives-ouvertes.fr/hal-01157657
Contributor : Serge Palacin <>
Submitted on : Thursday, May 28, 2015 - 12:43:45 PM
Last modification on : Wednesday, May 15, 2019 - 11:12:09 AM

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Aude Marjolin, Christophe Gourlaouen, Carine Clavaguéra, Pengyu Y. Ren, Jean-Philip Piquemal, et al.. Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics. Journal of Molecular Modeling, Springer Verlag (Germany), 2014, 20, pp.2471. ⟨10.1007/s00894-014-2471-6⟩. ⟨hal-01157657⟩

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