Figure 2.

(a) Plot of the relative Helmholtz free energies (ΔA), internal energy (ΔU) of the water–water or water–^C11R₆ interactions, and entropy (ΔS) for the incorporation of water molecules beyond 8 determined by the GIST method.⁸⁰ (b) Renderings depicting the structures of ^C11R₆-A and ^C11R₆-B containing 8 and 14 water molecules, respectively. Renderings feature highlights indicating structural (red) and incorporated (blue) water, which differentiate ^C11R6-A and ^C11R₆-B, respectively. Note that structural water highlights for ^C11R₆-B are omitted for clarity. Similarly, alkyl pendant groups, solvent, and nonhydroxy hydrogen atoms are omitted from both renderings for clarity. Both thermodynamic calculations (a) and model visualizations (b) were generated from 28 800 ns MD trajectories.