Structure of the Water Molecule Layer between Ice and Amorphous/Crystalline Surfaces Based on Molecular Dynamics Simulations

S Uchida and K Fujiwara and M Shibahara, JOURNAL OF PHYSICAL CHEMISTRY B, 125, 9601-9609 (2021).

DOI: 10.1021/acs.jpcb.1c03763

The structure of the water layer between the ice interface and the hydroxylated amorphous/crystalline silica surfaces was investigated using molecular dynamics simulations. The results indicate that the density profile in the direction perpendicular to the surface has two density peaks in the water layer at the ice-silica interface, which are affected by the silanol group density on the wall and the degree of supercooling in the system. In the two density peaks, the one facing the ice interface side has the same structure as the ice crystal, while the other density peak facing the silica surface has an icelike structure. In the solidification process, the ice and icelike structures in the layer progress more on the amorphous silica surface where the density of the silanol groups is low. The relationship between the ice crystallization and the thickness of the layer has been studied in detail; the lower the temperature, the more the ice crystallization progresses and the thinner the layer becomes.

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