Molecular dynamics simulations for the complexation of Ln(3+) and UO22+ ions with tridentate ligand diglycolamide (DGA)

We report a molecular dynamics simulation of Ln(3+) (La3+, Eu3+, Lu3+) and UO22+ cations with tridentate ligand, diglycolamide (DGA) in vacua, 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.