期刊
COORDINATION CHEMISTRY REVIEWS
卷 256, 期 13-14, 页码 1406-1417出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.ccr.2012.04.002
关键词
Actinide; Lanthanide; Separation; Ligand design; Multiscale simulation; Spent fuel reprocessing
资金
- National Natural Science Foundation of China [91026007, 91026003]
- Chinese Academy of Sciences [XDA03010401, XDA03010403]
The selective extraction of minor actinides(III) from the lanthanides(III) is a key step for spent fuel reprocessing. Theoretical calculations of geometries, electronic structures, coordination complexion, and thermodynamic properties of the actinides are essential for understanding the separation mechanisms and relevant reactions. This article presents a critical review of theoretical studies on actinide systems involved in the An(III)/Ln(III) separation process. We summarize various theoretical methods for electronic and molecular scale modeling and simulations of actinide coordination systems. The complexing mechanisms between metal cations and organic ligands and the strategies for the design of novel ligands for separation are discussed as well. (C) 2012 Elsevier B.V. All rights reserved.
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