Application of quantum mechanical simulations for studying the radiolytic stability of prospective extractants in the nuclear fuel cycle
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Diglycolamides (DGA) play a crucial role in the advanced spent nuclear fuel reprocessing. This work extends the portfolio of theoretically calculated properties of such organic extractants related to the radiolytic stability in the partitioning processes. The radiolytic stability of selected DGA ligands (TMDGA, TEDGA, Me-TEDGA, and Me2-TEDGA) was studied by the theoretical simulation methods based on quantum mechanics. As the most suitable indicator, the calculated Fukui functions were in good correlation with the trend of increased stability with increasing molecular weight. The Fukui charges also brought the explanation why TMDGA most likely does not degrade in the ether group, unlike the other ligands.
KeywordsDiglycolamides Partitioning and transmutation Density functional theory Radiolytic stability Fukui function TEDGA
This work was supported by the GENIORS Project (H2020 Euratom Research and Innovation Programme, No. 755171) and by the Czech Technical University in Prague (Grant No. SGS16/245/OHK4/3T/14). The support is greatly appreciated.
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