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Recent advances in computational modeling and simulations on the An(III)/Ln(III) separation process
Lan JH(蓝建慧); Shi WQ(石伟群); Yuan LY(袁立永); Lan, JH; Shi, WQ; Yuan, LY; Li, J; Zhao, YL; Chai, ZF; Zhao YL(赵宇亮); Chai ZF(柴之芳)
2012
Source PublicationCOORDINATION CHEMISTRY REVIEWS
Volume256Issue:13-14Pages:1406-1417
AbstractThe 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.
KeywordActinide Lanthanide Separation Ligand design Multiscale simulation Spent fuel reprocessing
Subject AreaChemistry
DOI10.1016/j.ccr.2012.04.002
Indexed BySCI
WOS IDWOS:000305037200004
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Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/224135
Collection院士
多学科研究中心
Recommended Citation
GB/T 7714
Lan JH,Shi WQ,Yuan LY,et al. Recent advances in computational modeling and simulations on the An(III)/Ln(III) separation process[J]. COORDINATION CHEMISTRY REVIEWS,2012,256(13-14):1406-1417.
APA 蓝建慧.,石伟群.,袁立永.,Lan, JH.,Shi, WQ.,...&柴之芳.(2012).Recent advances in computational modeling and simulations on the An(III)/Ln(III) separation process.COORDINATION CHEMISTRY REVIEWS,256(13-14),1406-1417.
MLA 蓝建慧,et al."Recent advances in computational modeling and simulations on the An(III)/Ln(III) separation process".COORDINATION CHEMISTRY REVIEWS 256.13-14(2012):1406-1417.
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