Fig. 3. (a) Schematic representation of the scrambled CC33133 cage used in the computational modelling showing the guest-accessible intrinsic cavity; cyclohexane vertices shown in red, dimethyl vertices shown in green; empty cage cavity shown as purple sphere; (b) molecular simulation of the scrambled porous liquid showing the available free space in the cages (purple spheres); PCP solvent molecules shown as pale blue spheres; cage molecules omitted for clarity; (c) percentage of PCP molecules found in the cage, in the cage window, as near neighbours, or in the bulk solvent over the duration of a 1000 ps molecular dynamics (MD) simulation, demonstrating that PCP solvent is excluded from the cage cavity; (d) pathway taken by a single PCP molecule during the MD simulation highlighting the close proximity to, but exclusion from, the cage cavity (purple sphere).
