In the context of nuclear fuel reprocessing, the recovery and purification of major actinides is achieved using a hydrometallurgical process known as PUREX (Plutonium Uranium Recovering by Extraction). Based on Liquid-Liquid extraction technics, this process requires a specific molecule to extract Pu and U, the Tri-n-butyl phosphate TBP. Monoamides are regarded as alternative family of extraction molecules to TBP, as they are well known for their strong extraction ability of Pu(IV) and U(VI) elements. In addition to this, they show some interesting features, such as the complete incinerability of the solvent degradation products, and a strong dependence of the extraction properties (distribution coefficient and selectivity) on the chemical conditions [1-3]. The strong influence of the structure of amide derivatives on their extraction properties has been demonstrated in several studies in the literature, but not well understood yet. By the use of molecular approach, we propose first to demonstrate at the same time the capability but also the limit of quantum chemistry method to investigate and rationalize the influence of the nature and length of the monoamide alkyl chains on Pu(IV) extraction/complexation [4], and second why larger scale modellings associated to some development of new classical interaction potentials are required [5]. References [1]G. Milanole et al. WO/2018/138441 (2018).
[2]C. Berger et al., Solvent Extr. Ion Exch., 37 , 111-125 (2019).
[3]E. Acher et al., Inorg. Chem., 55, 5558-5569 (2016).
[4]A. Failali et al., Phys. Chem. Chem. Phys., 23, 2229-2237 (2021).
[5]A. Failali et al. J. Mol. Liquids, submitted.