title: Polarizable interaction potential for molecular dynamics simulations of actinoids(III) in liquid water.
abstract: In this work, we have developed a polarizable classical interaction potential to study actinoids(III) in liquid water. This potential has the same analytical form as was recently used for lanthanoid(III) hydration [M. Duvail, P. Vitorge, and R. Spezia, J. Chem. Phys. 130, 104501 (2009)]. The hydration structure obtained with this potential is in good agreement with the experimentally measured ion-water distances and coordination numbers for the first half of the actinoid series. In particular, the almost linearly decreasing water-ion distance found experimentally is replicated within the calculations, in agreement with the actinoid contraction behavior. We also studied the hydration of the last part of the series, for which no structural experimental data are available, which allows us to provide some predictive insights on these ions. In particular we found that the ion-water distance decreases almost linearly across the series with a smooth decrease of coordination number from nine to eight at the end.
authors.affiliation: Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement, CNRS UMR 8587, Université d'Evry Val d'Essonne, Boulevard F. Mitterrand, 91025 Evry Cedex, France.
authors.forename: Magali
authors.initials: M
authors.lastname: Duvail
authors.forename: Fausto
authors.initials: F
authors.lastname: Martelli
authors.forename: Pierre
authors.initials: P
authors.lastname: Vitorge
authors.forename: Riccardo
authors.initials: R
authors.lastname: Spezia
mesh_terms: D008671:Actinoid Series Elements / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D008671:Actinoid Series Elements; D014867:Water