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.