Molecular dynamics simulations for the complexation of Ln3+ and UO22+ ions with tridentate liganddiglycolamide (DGA)

Abstract

We report a molecular dynamics simulation of Ln³⁺ (La³⁺, Eu³⁺, Lu³⁺) and UO₂²⁺ cations with tridentate ligand, diglycolamide (DGA) in vacuo, in water box (aqueous phase) and in methanol phase by using the AMBER program. We compare the structural stability of DGA complexes with Eu³⁺ and UO₂²⁺ in aqueous and in methanol phase. The UO₂²⁺ complex was dissociated in both phases. The Eu³⁺ complex was also dissociated in water box, however, the complex was stable in methanol box. We confirmed the structural stability of the Eu³⁺ complex in methanol phase which may be correlated to the selectivity of the trivalent cation towards UO₂²⁺ in the extraction process by DGA type extractants.