Continuous and First-Order Liquid-Solid Phase Transitions in Two-Dimensional Water

Nan Ma, Xiaorong Zhao, Xiaoying Liang, Weiduo Zhu, Yunxiang Sun, Wenhui Zhao, Xiao Cheng Zeng

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Understanding the phase behaviors of nanoconfined water is of importance in fundamental physical science and nanofluidic applications. Herein, we perform sub-microsecond to microsecond long molecular-dynamics (MD) simulations to show evidence of continuous and first-order phase transitions of water confined between two smooth walls with width of h = 1.0 nm. At either relatively low lateral pressure (PL≤ 10 MPa) or relatively high lateral pressure (PL≥ 400 MPa), the freezing of the confined water undergoes a first-order phase transition and gives rise to bilayer low-density amorphous (BL-LDA) ice and the trilayer puckered high-density ice (TL-pHDI), respectively. Very interestingly, within a moderate range of lateral pressures (100 MPa ≤ PL≤ 300 MPa), the confined water appears to undergo a continuous phase transition in the isobaric condition to form a new phase, namely, the bilayer and puckered high-density amorphous (BL-pHDA) ice. A similar continuous phase transition behavior has been reported previously in tens of nanoseconds MD simulations of the freezing of BL water into the BL flat rhombic ice within a narrower hydrophobic nanoslit (h = 0.8 nm) and in the isochoric condition at high densities of water (Han et al. Nat. Phys. 2010, 6, 685). Our simulation results on the pressure-dependent continuous and first-order phase transitions of the confined water extend the previous study in a different way and thereby provide new insights into the novel thermodynamic phase behavior of low-dimensional water in nanoscale confinement.

Original languageEnglish (US)
Pages (from-to)8892-8899
Number of pages8
JournalJournal of Physical Chemistry B
Volume126
Issue number43
DOIs
StatePublished - Nov 3 2022

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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