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Design criteria for tetradentate phenanthroline-derived heterocyclic ligands to separate Am(Ⅲ) from Eu(Ⅲ)

Science China Chemistry 2014年第11期57卷 1439-1448页

作者： XIAO ChengLiang WU QunYan WANG CongZhi ZHAO YuLiang CHAI ZhiFang SHI WeiQun Key Laboratory of Nuclear Radiation and Nuclear Energy Technology Key Laboratory For Biomedical Effects of Nanomaterials and Nanosafety Institute of High Energy Physics Chinese Academy of Sciences School of Radiological and Interdisciplinary Sciences Soochow University

To design novel phenanthroline-derived soft ligands for selectively separating minor actinides from lanthanides, four tetradentate phenanthroline-derived heterocyclic ligands(BTPhen, BPyPhen, BPzPhen, and BBizPhen) were constructed and their complexation behaviors with Am(ⅡI) and Eu(ⅡI) were systematically investigated by density functional theory(DFT) coupled with relativistic small-core pseudopotential. In all the 1:1-type species, the metal ion is in the center of the cavity and coordinates with two nitrogen atoms(N1 and N1′) of the phenanthroline skeleton and the other two nitrogen atoms(N2 and N2′) of the auxiliary groups. The bond lengths of Am–N are comparable to or even shorter than those of Eu–N bonds because the ionic radii of Am(ⅡI) are larger than those of Eu(ⅡI). Additionally, the negative ΔΔGAm/Eu value for the reaction of [M(H2O)4-(NO3)3] + L → ML(NO3)3 + 4H2 O indicates that the complexation reaction of Am(ⅡI) is more energetically favorable than that of Eu(ⅡI); this can be considered as an important design criterion to screen phenanthroline-derived ligands for MA(ⅡI) extraction. According to this criterion, the selectivity of tetradentate phenanthroline-derived ligands for separating Am(ⅡI) over Eu(ⅡI) follows the order of BTPhen > BBizPhen > BPyPhen > BPzPhen.

关键词： minor actinide lanthanide phenanthroline separation DFT

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Oxygen Potential Analysis to Evaluate Irradiation Behavior in MOX and MA-Bearing MOX Fuels

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Journal of Energy and Power Engineering 2013年第10期7卷 1865-1870页

作者： Masato Kato Tomoyuki Abe Advanced Nuclear System Research and Development Directorate Japan Atomic Energy Agency Muramatsu Tokai-mura Ibaraki319-1194 Japan

Oxygen potentials of oxide nuclear fuels are important thermodynamic data in development of nuclear fuel technologies. minor actinide bearing MOX （mixed oxide） fuels have been developed as sodium cooled fast reactor fuels. Content of Am which is one of the minor actinide elements causes oxygen potentialto increase. The effects of the oxygen potential increase on the irradiation behavior were evaluated. Profiles of temperature and O/M （oxygen-to-metal） ratio in the pellets were evaluated to better understand the irradiation behavior. From these data, local oxygen potential in the radial direction of the pellets was calculated, and was compared with free energy of compounds composed of fission products. Based on this comparison, it was concluded that Cs2MoO4 was likely formed at pellet periphery of （U07Pu03）O1.98 and （U0.66Pu03Amoo16Npo.016）Ol.976 The extent of cladding tube inner surface oxidation was predicted by using the calculated oxygen potential. No significant difference between irradiation behaviors of （Uo.7Puo3）O2_x and （U0.66PUo 3Amo.016Npo.016）O2.x pellets was confirmed.

关键词： Fast reactor fuel MOX minor actinide oxygen potential irradiation behavior.

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