Binding of Pertechnetate to Uranyl(VI) in Aqueous Solution. A Density Functional Theory Molecular Dynamics Study

According to constrained Car−Parrinello molecular dynamics simulations and thermodynamic integration, the free binding energy between uranyl hydrate and pertechnetate in aqueous solution is significantly lower than that between uranyl and nitrate, namely, by 1.7 kcal mol^-1. This is the first study of the differential binding of these two ligands to uranyl, which can have implications for the separability of uranium and technetium during the reprocessing of nuclear waste.