Figure 6. Time-resolved evolution of the θ dihedral angle of the butyl-ligands attached to the sup-PLY (see Figure 5) for the four spiro-phenalenyl units included in the cell of the AIMD simulations. The values that correspond to the trajectory of the LT-340 (LS) phase are shown in (a), whereas (b) and (c) show the values for the HT-340 (HS) trajectories, starting from anti and gauche-IN polymorphs, respectively. Note that in our simulations 10000 steps amount to ca. 10 picoseconds.
...read more