Fig. 6: Computational simulations of the adsorption of different anions into Ptriaz and MW-Ptriaz@MOFC, respectively. | Nature Communications

Fig. 6: Computational simulations of the adsorption of different anions into Ptriaz and MW-Ptriaz@MOFC, respectively.

From: In situ molecular weaving of ionic polymers into metal-organic frameworks for radioactive anion capture

Fig. 6

a Optimized models for (Ptriaz+)2(99TcO4¯)2, (Ptriaz+)2(NO3¯)2, (Ptriaz+)2(SO42-) and their corresponding enthalpy change values (ΔH). b Evolution of the adsorption ratio of Ptriaz over time (20 ns). c Evolution of the adsorption ratio of MW-Ptriaz@MOFC over time (20 ns). d Simulation snapshots of Ptriaz and MW-Ptriaz@MOFC, and relevant two-dimensional mass density distribution of NO3¯ and 99TcO4¯ in the system after 20 ns, respectively. Source data are provided as a Source Data file.

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