title: Hydration Gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics.
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.
authors.affiliation: Laboratoire de Chimie Théorique, Sorbonne Universités, UMPC, CNRS UMR 7616, CC 137 4 Place Jussieu, 75252, Paris, Cedex 05, France.
authors.forename: Aude
authors.initials: A
authors.lastname: Marjolin
authors.forename: Christophe
authors.initials: C
authors.lastname: Gourlaouen
authors.forename: Carine
authors.initials: C
authors.lastname: Clavaguéra
authors.forename: Pengyu Y
authors.initials: PY
authors.lastname: Ren
authors.forename: Jean-Philip
authors.initials: JP
authors.lastname: Piquemal
authors.forename: Jean-Pierre
authors.initials: JP
authors.lastname: Dognon
mesh_terms: D008671:Actinoid Series Elements / Q000737:chemistry*; D002412:Cations; D004735:Energy Transfer; D028581:Lanthanoid Series Elements / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D012997:Solvents / Q000737:chemistry; D013329:Structure-Activity Relationship; D014867:Water / Q000737:chemistry
chemical_list: D008671:Actinoid Series Elements; D002412:Cations; D028581:Lanthanoid Series Elements; D012997:Solvents; D014867:Water