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

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 distincti

SUBMITTER: Lin B 

PROVIDER: S-EPMC10336112 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature