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. 2018 Jul 25;122(33):19171–19179. doi: 10.1021/acs.jpcc.8b04549

Figure 5.

Figure 5

(a) Profiles of internal pressure for DUT-48 and DUT-49 obtained from (N, V, T) MD simulations as a function of unit cell volume at 300 K. The transition pressure for an op → cp transition is marked by a dotted line. (b) Cumulative volume of intruded mercury in two intrusion/extrusion cycles as a function of the applied pressure for the activated DUT-48 and DUT-49 (blue and orange, respectively). (c,d) Gradual volume variation of mercury intruded during the contraction show the difference in behavior for DUT-48 two steps (c) and DUT-49 three steps (d). Circles and diamonds correspond to the compression and decompression of the first cycle, respectively, and the black line to the compression–decompression curves of the second cycle.