Fig. 4: Two-dimensional metadynamics simulation for the movement of \({[{{{\rm{Cu}}}}{({{{{\rm{NH}}}}}_{3})}_{2}]}^{+}\) and \({{{{{\rm{NH}}}}}_{4}}^{+}\) ions with the embedding network having a Si/Al ratio of 13 and Cu/Al of 0.25. | Nature Communications

Fig. 4: Two-dimensional metadynamics simulation for the movement of \({[{{{\rm{Cu}}}}{({{{{\rm{NH}}}}}_{3})}_{2}]}^{+}\) and \({{{{{\rm{NH}}}}}_{4}}^{+}\) ions with the embedding network having a Si/Al ratio of 13 and Cu/Al of 0.25.

From: Influence of aluminium distribution on the diffusion mechanisms and pairing of [Cu(NH3)2]+ complexes in Cu-CHA

Fig. 4

a Free energy landscape as a function of the collective variables (CV), with relevant minima highlighted by a letter. b Selected free energy barriers for the minimum energy path between different minima, with the paths shown by colored lines in (a). c Placement of \({[{{{\rm{Cu}}}}{({{{{\rm{NH}}}}}_{3})}_{2}]}^{+}\) and \({{{{{\rm{NH}}}}}_{4}}^{+}\) for the different minima (A–F) in (a). Source data are provided as a Source Data file.

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