Hydration of uranyl cations: Effective fragment potential approach

In the present work, a systematic study has been carried out on the hydration of uranyl ions with different oxidation states, namely, U(IV) and U(VI), ([U(OH)2(H2O)n]2+ and [UO2(H2O)n]2+ with n = 1-5) to examine the performance of the effective fragment potential (EFP) model for solvent. These systems are ideal to study any solvation models and the solute-solvent interactions are very essential to account for the solubility of these ions in aqueous media. In order to assess the reliability and reproducibility of the EFP method, the geometry as well as the energetics of hydrated uranyl ions obtained by the EFP method have been compared with the conventional Hartree-Fock as well as density functional theory based B3LYP level of theoretical results. Some issues regarding the utility of this method for the study of solute-solvent interactions with significant charge transfer contributions have been addressed.