Abstract
Separation of adjacent actinides (An) americium and curium is a critical and challenging step in advanced nuclear fuel cycles. Herein, we performed a quantum chemical calculation to explore the separation behavior of Am(III) from Cm(III) by two representative amide-type ligands, N,N′-dimethyl-N,N′-dioctyl-2-(2-hexyloxyethyl)malonamide (DMDOHEMA) and N,N,N′,N′,N″,N″-hexaalkyl-nitrilotriacetamide (NTAamide). It was found that the better energy match of Am 5f orbitals and O, N 2p orbitals of the amide-type ligands resulted in the selective ability of these ligands to Am3+ over Cm3+. Complexation reaction analysis predicted that An(DMDOHEMA)2(NO3)3 and [An(NTAamide)2]3+ were the most probable species in the separation processes.
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