Abstract
Water, when constrained between two graphene sheets and under ultrahigh pressure, can manifest dramatic differences from its bulk counterparts such as the van der Waals pressure induced water-to-ice transformation, known as the metastability limit of two-dimensional (2D) liquid. Here, we present result of a new crystalline structure of bilayer ice with the AB-stacking order, observed from molecular dynamics simulations of constrained water. This AB-stacked bilayer ice (BL-ABI) is transformed from the puckered monolayer square-like ice (pMSI) under higher lateral pressure in the graphene nanocapillary at ambient temperature. BL-ABI is a proton-ordered ice with square-like pattern. The transition from pMSI to BL-ABI is through crystal-to-amorphous-to-crystal pathway with notable hysteresis-loop in the potential energy during the compression/decompression process, reflecting the compression/tensile limit of the 2D monolayer/bilayer ice. In a superheating process, the BL-ABI transforms into the AB-stacked bilayer amorphous ice with the square-like pattern.
Highlights
Monolayer and bilayer crystalline/amorphous ice are widely investigated in previous studies
The transition from puckered monolayer square-like ice (pMSI) to BL-ABI is through crystal-to-amorphous-to-crystal pathway with notable hysteresisloop in the potential energy during the compression/decompression process, reflecting the compression/tensile limit of the 2D monolayer/ bilayer ice
Since the stacking order of water molecules in graphene nanocapillaries is determined by the pore width and lateral pressure, we explored the possibility of a new phase transition from monolayer ice to AB-stacked bilayer ice, that may occur under higher lateral pressure
Summary
Monolayer and bilayer crystalline/amorphous ice are widely investigated in previous studies. This AB-stacked bilayer ice (BL-ABI) is transformed from the puckered monolayer square-like ice (pMSI) under higher lateral pressure in the graphene nanocapillary at ambient temperature.
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