Water in Inhomogeneous Nanoconfinement: Coexistence of Multilayered Liquid and Transition to Ice Nanoribbons

Hu Qiu, Xiao Cheng Zeng, Wanlin Guo

Research output: Contribution to journalArticle

33 Scopus citations

Abstract

Phase behavior and the associated phase transition of water within inhomogeneous nanoconfinement are investigated using molecular dynamics simulations. The nanoconfinement is constructed by a flat bottom plate and a convex top plate. At 300 K, the confined water can be viewed as a coexistence of monolayer, bilayer, and trilayer liquid domains to accommodate the inhomogeneous confinement. With increasing liquid density, the confined water with uneven layers transforms separately into two-dimensional ice crystals with unchanged layer number and rhombic in-plane symmetry for oxygen atoms. The monolayer water undergoes the transition first into a puckered ice nanoribbon, and the bilayer water transforms into a rhombic ice nanoribbon next, followed by the transition of trilayer water into a trilayer ice nanoribbon. The sequential localized liquid-to-solid transition within the inhomogeneous confinement can also be achieved by gradually decreasing the temperature at low liquid densities. These findings of phase behaviors of water under the inhomogeneous nanoconfinement not only extend the phase diagram of confined water but also have implications for realistic nanofluidic systems and microporous materials.

Original languageEnglish (US)
Pages (from-to)9877-9884
Number of pages8
JournalACS Nano
Volume9
Issue number10
DOIs
StatePublished - Sep 8 2015

Keywords

  • ice nanoribbon
  • inhomogeneous nanoconfinement
  • molecular dynamics
  • phase behavior

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

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