Fig. 5: All-atom molecular dynamics simulations for the selective sorption of 99TcO4− into SCU-103 against various competing anions (including NO3−, SO42−, and OH−). | Nature Communications

Fig. 5: All-atom molecular dynamics simulations for the selective sorption of 99TcO4− into SCU-103 against various competing anions (including NO3−, SO42−, and OH−).

From: 99TcO4− removal from legacy defense nuclear waste by an alkaline-stable 2D cationic metal organic framework

Fig. 5

a Local structure of SCU-103, TcO4−, and NO3− (left panel). Some snapshots at critical time points to show the anion-exchanging process of TcO4− over NO3− anions (right panel). b Adsorption ratios of TcO4− (black), NO3− (red), SO42− (orange), and OH− (purple) that originally diffused in bulk water, and the residence ratio of NO3− originally located in SCU-103 without any competing anions (navy blue curve). c Time evolution of the non-bonded interaction energies (including electrostatic part, van der Waals part and their sum) of MOF-TcO4−, MOF-NO3−, and TcO4−-NO3−.

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