Modeling Lanthanide Ions in Solution: A Versatile Force Field in Aqueous and Organic Solvents
Magali Duvail, Diego Moreno Martinez, Lara Žiberna, Erwann Guillam, Jean‐François Dufrêche, Philippe Guilbaud
Abstract
In this paper, we propose a new nonpolarizable force field for describing the Ln 3+ (Ln = lanthanide) series based on a 12-6-4 Lennard-Jones potential. The development of the force field was performed in pure water by adjusting both the ion–oxygen distance and the hydration free energy. This force field accurately reproduces the Ln 3+ hydration properties through the series, especially the coordination number that is hardly accessible using a nonpolarizable force field. Then, the validity and the transferability of the current force field were evaluated for two different systems containing Ln 3+ in various solvents, namely, 0.1 mol L –1 La(NO 3 ) 3 salts in methanol and Eu(NO 3 ) 3 salts in solvent organic phases composed of DMDOHEMA molecules in n -heptane. The good agreement between our simulations and the data available in the literature confirms the accuracy of the force field for describing the lanthanide cations in both aqueous and nonaqueous media.