Front view of the buckled bilayer ice (red sticks) confined between the TL plates (green balls, only the lower plate shown). The two layers of hexagons are perfectly aligned in , , , and . The hexagons of the confined ices do not align with the hexagons of the plate. The equivalent in plane projection of , , and are identical to the one shown here. The hexagons of all the layers are aligned.
Side view (perpendicular to the plates, shown in green) of the most stable confined ices with two, three, and four layers of water. A side view of the and crystals presents hexagons, same as observed in bulk hexagonal ice. The hexagons are absent in the lateral view of the buckled structures, and . The buckled ices do not resemble bulk ice. The side view of the marginally stable polymorph resembles those of and (Ref. 35).
Density profiles of confined ices (solid lines) and liquids (dashed lines) along the direction perpendicular to the plates. The liquids are at their corresponding melting temperature and the ices at 100 K. The distances between plates are 8.5 Å for , 12.0 Å for , 12.5 Å for and 17.0 Å for . The profile for the least stable crystal and the liquid at are presented in the supplementary material in Ref. 35. The small numbers that accompany the crystal profiles indicate the number of hydrogen-bonded water neighbors for the molecules in each sublayer of ice.
Phase diagram of water confined between hydrophobic plates as a function of the plate separation . The circles and triangles indicate the melting temperatures of buckled and unbuckled ices, respectively, confined between the atomistic plates with water-plate interaction strength . The large numbers in the phase diagram indicate the number of layers in the crystals. The white area indicates the region of stability of liquid water confined between these hydrophobic atomistic plates. The diamonds signal the melting temperatures of the bilayer and trilayer confined by the smooth LJ-93 surface with . The dashed line signals the melting temperature of bulk in the mW model, 274 K.
Ice polymorphs formed through spontaneous freezing of confined water.
Melting temperature of bilayer ice at .
Thermodynamics of liquid-ice equilibrium between hydrophobic plates.
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