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Updated: Apr 22, 2026

Speciation and Bioavailability Measurements of Environmental Plutonium Using Diffusion in Thin Films
Published on: November 9, 2015
Theoretical study of plutonium(IV) complexes formed within the PUREX process: a proposal of a plutonium surrogate in
Martin Šulka1, Laurent Cantrel, Valérie Vallet
1PSN-RES, SAG, LETR, Institut de Radioprotection et de Sûreté Nucléaire (IRSN) , St Paul Lez Durance 13115, France.
Abstract:
We present a relativistic quantum chemical study to determine the best surrogate for plutonium(IV) to be used in experimental investigations of the behavior of plutonium-nitrate-TBP in fire conditions that might occur in the nuclear fuel refining process known as PUREX. In this study geometries and stabilities of Pu(NO3)6(2-) and Pu(NO3)4(TBP)2 complexes were compared to that of equivalent complexes of selected elements from the lanthanide and actinide series (Ce, Th, U) chosen on the basis of similar ionic radii and stability as tetravalent species. PBE and PBE0 DFT functionals have proven to be sufficient and affordable for qualitative studies, performing as good as the wave function based correlated method MP2. On the basis of our results, cerium(IV) appears to be a good surrogate for plutonium(IV).
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