UO structure in solvent extraction phases resolved at molecular and supramolecular scales: a combined molecular dynamics, EXAFS and SWAXS approach.

A new polarizable force field for describing the solvation of the uranyl (UO22+) cation in solvent extraction phases has been developed for molecular dynamics simulations. The validity of the polarizable force field has been established by comparison with EXAFS and SWAXS experiments. This new force field allows for describing both the UO22+ hydration and solvation properties in good agreement with the experiments.