Extended Data Fig. 3: Influence of surface functionalization on the diffusivity of nanoconfined water.
From: Experimental observation of liquid–solid transition of nanoconfined water at ambient temperature
(a) The hydroxylated (100) surface with carbonyl(-C = O), ether(C-O-C), and hydroxyl(-OH) functional groups, and (b) the methoxy-acetone oxidized diamond (100) surface with carbonyl(-C = O) and ether(C-O-C) functional groups adopted for classical MD simulation. Red, white, and gray balls represent oxygen, hydrogen, and carbon atoms, respectively. (c) The calculated diffusion coefficients of the whole water layer in three different confinement systems from MD simulation: (1) Water confined between a hydroxylated hydrophilic diamond surface and a hydrophobic hBN surface (gray), (2) water confined between a methoxy-acetone oxidized hydrophilic diamond surface and a hydrophobic hBN surface (red), and (3) water confined between two hydrophobic hBN surfaces (blue). Dt are presented as mean values ± standard deviations, derived from 3 simulations.
