基于分子力场的镧系和锕系元素 分子动力学研究进展

简要概述了镧系和锕系元素关键种态的力场发展及其应用。早期主要采用非极化力场研究镧系和锕系离子的溶剂化结构，取得了与实验吻合较好的结果。近年来发展起来的极化力场因考虑了对极化效应的处理而可获得更精确的结果，并在镧系和锕系溶液动力学研究中得到了初步的应用。本文从水溶液动力学、f区元素萃取相关的配位动力学、环境与健康相关的动力学等三个方面简要总结了近年来部分在分子力场水平上研究镧系和锕系溶液动力学和生物无机化学的工作。

Advances in Force Field Development and Molecular Dynamics Simulation of Lanthanides and Actinides

We briefly overviewed the recent advances in the force field development and molecular dynamics simulations of lanthanides(Ln) and actinides(An) in condensed phase and in biomolecular systems. Earlier studies mainly concerned the solvated structures of Ln/An by using non-polarizable force field, which described the coordination chemistry of Ln/An consistently with experimental data while deviated significantly in the calculation of their dynamical properties. This motivated the development and applications of polarizable force fields of key of Ln/An. Selected work covering the issues of hydrated structures and dynamics in aqueous phase, dynamics relevant to the extraction of f-elements, and relevant to environment and health are overviewed to demonstrate the application of MD simulations at the force field level in the study of Ln/An chemistry.