Displacement of carbonates in Ca 2 UO 2 (CO 3 ) 3 by amidoxime-based ligands from free-energy simulations

Classical molecular dynamics simulations coupled with umbrella sampling reveal the atomistic processes and free-energy profiles of the displacement of carbonate groups in the Ca ₂ UO ₂ (CO ₃ ) ₃ complex by amidoxime-based ligands in a 0.5 M NaCl solution.