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Report No.
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Construction of chemical bonding database for development of separation prediction code of minor-actinides

Kaneko, Masashi   ; Kimura, Taiki; Watanabe, Masayuki   ; Miyashita, Sunao*; Nakashima, Satoru*

We aim to developt the prediction code for separation performance of minor-actinides from lanthanides. In this study, we constructed a chemical bonding database of Am and Eu with Group 15 and 16 element donor ligands. As the result of energy analysis using density functional theory calculations, the trend of separation behavior of Am from Eu with group 15 and 16 donor ligands correlated with the trend of soft acid classification of hard and soft acids and bases principle. As the result of bonding analysis, the donor ligands which strongly bond to Am were indicated to possess the high selectivity to Am.

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