In this contribution, we show how it is possible to develop polarizable and non-polarizable force fields to study hydration properties of a whole chemical series based on atomic properties such as ionic radii. In particular, we have addressed the actinide(III) ion series, from U³⁺ to Cf³⁺, for which X-ray absorption data and effective ionic radii are available. A polarizable force field has been re-parameterized improving the original one [M. Duvail et al., J. Chem. Phys. 135, 044503 (2011)] which was based on solid state ionic radii. The new force field does not depend on solid state properties but directly on the liquid phase ones, and it can be used to study these ions in liquid water without any ambiguity. Furthermore, we have shown that it is possible to parameterize also a non-polarizable potential using standard Lennard-Jones and Coulombic forces, which can be transferred to other systems in condensed phase. The structural and dynamical properties of these two force fields are compared to each other and with data available in the literature, providing a good agreement. Moreover, we show the comparison with experimental X-ray absorption data that are very well reproduced by both force fields.

中文翻译：

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关于可极化和Lennard-Jones力场的发展，以基于有效离子半径研究act系元素（III）离子的水合结构和动力学

在这项贡献中，我们展示了如何开发可极化和不可极化的力场以研究基于原子性质（例如离子半径）的整个化学系列的水化性质。特别是，我们已经解决了从U ³⁺到Cf ^3+的the系离子（III）离子系列，对于该系列，可以获得X射线吸收数据和有效离子半径。可极化的力场已被重新参数化，从而改善了原始的[M. Duvail等。，J. Chem。物理 135，044044（2011）]，其基于固态离子半径。新的力场不取决于固态性质，而直接取决于液相性质，它可以用于研究液态水中的这些离子而没有任何歧义。此外，我们已经表明，可以使用标准的Lennard-Jones和库仑力将非极化电势参数化，这些电势可以在凝聚相中传输到其他系统。将这两个力场的结构和动力学特性相互比较，并与文献中提供的数据进行比较，从而提供了很好的一致性。此外，我们显示了与两个力场都能很好再现的实验X射线吸收数据的比较。