Figure 4

Relative position of water O atom (Ow) with respect to gibbsite nanoparticle atoms for 2 W (A) and 1 W (C) systems. Simulation snapshots demonstrate the interaction of water with different sites on gibbsite basal and edge surfaces (B). Red, pink, and cyan spheres represent for O, Al, and H atoms of gibbsite, respectively. Red and white spheres represent water O and H atoms, respectively. In (A) and (C), red, green, and blue lines represent the closest distance of Ow atoms to O, H, and edge-Al atoms of the nanoparticles in the aggregate, respectively, while the black line represents the closest distance of Ow atoms to particle atoms.