Simulated water-density distribution around different crystalline planes of a CNC surface. (IMAGE)
Caption
(A) A molecular dynamics snapshot of cellulose nanocrystal in water. The c-axis is perpendicular to the image plane. (B) 3D simulated water oxygen density map around a hexagonal-shaped CNC with crystalline planes labeled. (C and D) Averaged vertical 2D density map of water oxygen atoms above the (010) crystalline plane, taken through zx plane along the perpendicular direction to the chain axis. (E and F) 2D horizontal water density slices extracted from the 3D map at the vertical positions marked with white and red arrows in panel E and D, respectively. (G and H) Experimentally obtained vertical and horizontal 2D ∆f maps of the cellulose-water interface, respectively.
Credit
c 2022 Yurtsever, et al.
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