锕系元素
化学
镧系元素
分离过程
配位复合体
过程(计算)
分离法
电子结构
计算化学
金属
无机化学
有机化学
色谱法
离子
计算机科学
操作系统
作者
Jian‐Hui Lan,Wei‐Qun Shi,Li‐Yong Yuan,Jun Li,Yu-Liang Zhao,Zhifang Chai
标识
DOI:10.1016/j.ccr.2012.04.002
摘要
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.
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