Fig. 5: MD simulation of ion transport in UiO-66-(OH)2 and UiO-66-(OMe)2 membranes. | Nature Communications

Fig. 5: MD simulation of ion transport in UiO-66-(OH)2 and UiO-66-(OMe)2 membranes.

From: Regulating ion affinity and dehydration of metal-organic framework sub-nanochannels for high-precision ion separation

Fig. 5: MD simulation of ion transport in UiO-66-(OH)2 and UiO-66-(OMe)2 membranes.

a Ion transport pathway in UiO-66-type membrane. b Variation of PMF for K+ during its transport. c Variation of PMF for Mg2+ during its transport. The pink dashed line in b and c stands for the location of window. d Energy barriers for K+ and Mg2+ ions to transport. e, f The ion-water coordination numbers of K+ and Mg2+ ions during their transport through UiO-66-(OH)2 and UiO-66-(OMe)2 membranes. Locations of (I), (II), and (III) in b, c, e and f (marked by red circles) represent “Cavity 1”, “Window”, and “Cavity 2” regions, respectively. g, h Molecular snapshots of K+ ion at locations of (I), (II), and (III) in UiO-66-(OH)2 and UiO-66-(OMe)2 membranes. i, j Molecular snapshots of Mg2+ ion at locations of (I), (II), and (III) in UiO-66-(OH)2 and UiO-66-(OMe)2 membranes. The error bars in b and c represent the standard deviation of the data collected in the final 6 ns of the simulation performed at each location. The error bars in e and f represent the standard deviation of five parallel tests.

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