Fig. 4: Molecular simulation of water permeation through POC nanoaggregates embedded within lipid bilayer.

a Simulation of water chains formed within the CC3, CC19, and CC5 nanoaggregates embedded within the POPC lipid bilayer. Insert: enlarged water chains inside CC3 nanoaggregate (in transparent gray). b Number density of Na⁺ ions through the lipid bilayer embedded with various POC nanoaggregates. c Scheme of water flow through a POC channel. d Interaction energies of water molecules with CC3, CC19, and CC5 channels. Water molecules interact with CC3 and CC5 through a 5-step mechanism (e), while through a 4-step mechanism with CC19 because of the presence of hydrophilic hydroxyl groups in CC19 (f). g Channel radii of CC3, CC19, and CC5. h Water occupancy (n_w) probability in CC3, CC19, and CC5 channels. i Wetting and dewetting patterns of CC3, CC19, and CC5 (insert).