Fig. 2: MD simulation on decacyclene.
a MD simulation box (5.0 × 5.0 × 20.0 nm3) containing water molecules represented by a space filling model, and the random, pre-equilibration position of decacyclene molecules (30) on both sides thereof represented by a licorice model in gray. Protons explicitly drawn on water, but omitted from decacyclene. b Top view of a. c Same system as b, after equilibration at 300 K. d Same system as c, after compression to a surface pressure of 30 mN m−1. e Top view of c after equilibration at 300 K. Differently colored arrows added to highlight different stacking domains. f Same system as in d after compression to a surface pressure of 30 mN m−1. g Highlight of molecules found in f showing the onset of roof-tiling. h Distribution of the tilt angle (Φ) per decacyclene molecule as derived from the MD simulations. The definition of the tilt angle (Φ) as the arc between the plane of a decacyclene molecule (yellow) and the x–y plane of the water surface, is illustrated in the top left. Shown are the distributions of the tilt angles for systems consisting of 60 (blue) and 30 (red) decacyclene molecules, before (light) and after (dark) compression to a surface pressure of 30 mN m−1. Distribution curves were obtained via Gaussian broadening with default standard deviation and normalized per amount of decacyclene molecules, using a Kernel Density Estimation to produce this plot with Nbins = 1897.
