Temperature-pressure phase diagram of confined monolayer water/ice at first-principles accuracy with a machine-learning force field

Bo Lin, Jian Jiang, Xiao Cheng Zeng () and Lei Li ()
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Bo Lin: Southern University of Science and Technology, Shenzhen
Jian Jiang: City University of Hong Kong
Xiao Cheng Zeng: City University of Hong Kong
Lei Li: Southern University of Science and Technology, Shenzhen

Nature Communications, 2023, vol. 14, issue 1, 1-11

Abstract: Abstract Understanding the phase behaviour of nanoconfined water films is of fundamental importance in broad fields of science and engineering. However, the phase behaviour of the thinnest water film – monolayer water – is still incompletely known. Here, we developed a machine-learning force field (MLFF) at first-principles accuracy to determine the phase diagram of monolayer water/ice in nanoconfinement with hydrophobic walls. We observed the spontaneous formation of two previously unreported high-density ices, namely, zigzag quasi-bilayer ice (ZZ-qBI) and branched-zigzag quasi-bilayer ice (bZZ-qBI). Unlike conventional bilayer ices, few inter-layer hydrogen bonds were observed in both quasi-bilayer ices. Notably, the bZZ-qBI entails a unique hydrogen-bonding network that consists of two distinctive types of hydrogen bonds. Moreover, we identified, for the first time, the stable region for the lowest-density $$4\cdot {8}^{2}$$ 4 ⋅ 8 2 monolayer ice (LD-48MI) at negative pressures (

Date: 2023
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DOI: 10.1038/s41467-023-39829-z

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