Fig. 4: Molecular dynamics simulation results. | Nature Communications

Fig. 4: Molecular dynamics simulation results.

From: Frustrated flexibility in metal-organic frameworks

Fig. 4

a and b Free energy ΔA and inner energy ΔU profiles with respect to volume; c Positions of the local energy minima of ΔA (circles) and ΔU (triangles) in comparison to the values estimated from experimental PXRD data (crosses). d Side view of MOF-5-C3 (large simulation box) before (red star) and after (blue pentagon) the pressure-induced phase transformation. e Individual cell volumes and angles γ of MOF-5-C3 at these points. f Distribution of individual cell volumes for MOF-5-C3 (top) and -C6 (bottom) with respect to pressure, the labels indicate where the snapshots for MOF-5-C3 were taken. g and h Simulated vs. measured PXRD patterns and XPDFs, respectively, for dry-MOF-5-C3 and -C6.

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