Determination of the Structures of Uranyl-Tri- n -butyl-Phosphate Aggregates by Coupling Experimental Results with Molecular Dynamic Simulations

摘要: The complex structure of a plutonium uranium refining by extraction (PUREX) process organic phase was characterized combining results from experiments and molecular dynamics simulations. For the first time, interactions between tri-n-butyl phosphate (TBP) extracted solutes, as well TBP aggregation after water and/or uranyl nitrate, were described analyzed concomitantly. Coupling simulations with small- wide-angle X-ray scattering (SWAXS) can lead to simulated solutions that are representative experimental ones, even for high extractant solute concentrations. Furthermore, this coupling is adapted interpretation SWAXS without preliminary hypothesis on size or shape aggregates. link together previous literature studies obtained each level depiction separately (complexation aggregation). Without uranium, at low metal concentration, almost no observed. At phases contain small [UO2 (NO3 )2 (TBP)2 ]n polymetallic aggregates (with n=2 4), in which 1:2 U/TBP stoichiometry preserved.