Figure 1

Schematic of the CNT-water system showing the vestibules at the openings of the CNT and corresponding dimensions. The CNT is represented as a cylinder surrounded by water molecules.Reuse & Permissions

Figure 2

Coarse bifurcation diagram for the CNT-water system. Solid filled squares (■) correspond to fully filled $(N>5)$ and empty states $(N\le 1)$, respectively. Open circles (○) correspond to partially filled states, while the filled diamonds (◆) correspond to the turning points of the coarse bifurcation diagram. Vertical dashed lines indicate the upper (A) and lower (F) turning points, and $\lambda =0.85$ (points C-D-E), respectively. Representative structures for points A–F are indicated by arrows (carbon: gray; oxygen: red; hydrogen: white). The coarse effective free-energy surfaces for $\lambda =0.7$, 0.85, and 0.95, respectively, are shown below the main figure. The inset in the top right corner of the main figure shows the effective bifurcation diagram obtained through histogram reweighting.Reuse & Permissions

Figure 3

Coarse free-energy surface as a function of $N$ for $\lambda =0.785$ where the empty and filled wells have equal depth. Results from equilibrium MD (dashed line) and CMD [from Eq. (7); solid line] are shown. The effective free energy predicted by CMD agrees well with that of a 19 ns long equilibrium MD simulation.Reuse & Permissions