Water Confined in Nanocapillaries: Two-Dimensional Bilayer Squarelike Ice and Associated Solid–Liquid–Solid Transition

Authors

Weiduo Zhu, University of Science and Technology of China
Yinbo Zhu, University of Science and Technology of China
Lu Wang, University of Science and Technology of China
Qiang Zhu, University of Nevada, Las VegasFollow
Wen-Hui Zhao, Ningbo University
Chongqin Zhu, University of Nebraska-Lincoln
Jaeil Bai, University of Nebraska-Lincoln
Jinlong Yang, University of Science and Technology of China
Lan-Feng Yuan, University of Science and Technology of ChinaFollow
HengAn Wu, University of Science and Technology of ChinaFollow
Xiao Cheng Zeng, University of Science and Technology of China; University of Nebraska-LincolnFollow

Document Type

Article

Publication Date

2-28-2018

Publication Title

Journal of Physical Chemistry C

Volume

122

Issue

12

First page number:

6704

Last page number:

6712

Abstract

Despite recent experimental evidence of the two-dimensional (2D) square ice in graphene nanocapillaries, based on transmission electron microscopy (TEM) imaging, the AA-stacked bilayer square ice structure has not been observed in all previous classical molecular dynamics (MD) simulations nor found in recent unbiased first-principles structure searches. Herein, we report the MD simulations of 2D bilayer ice formation for water confined between two parallel hydrophobic walls (nanoslit). We find a bilayer ice whose simulated TEM imaging resembles that of bilayer squarelike ice. This bilayer ice also demonstrates dynamical stability in first-principles phonon computations. The realistic structure of this bilayer ice, however, consists of two hexagonal monolayers with the AB-stacking order, where the hexagonal rings are slightly elongated with two unequal inner angles, 107 and 146° (rather than 120°). The phase diagram of the nanoslit width versus temperature exhibits a solid–liquid–solid triple point, where the second solid phase is the well-known bilayer hexagonal ice (i.e., the bilayer ice I) with an AA-stacking order, which has been experimentally produced at ambient condition in a nanoslit of graphene and MoS2 sheet. Such a solid–liquid–solid triple point exhibits some resemblance to that shown in the pressure–temperature phase diagram for bulk ice I–water–ice III phases.

Keywords

Graphene; High resolution transmission electron microscopy; Hydrophobicity; Layered semiconductors; Liquids; Molecular dynamics; Molybdenum compounds; Nanostructures; Phase diagrams; Stability; Sulfur compounds; Transmission electron microscopy

Disciplines

Physical Sciences and Mathematics

Language

English

Repository Citation

Zhu, W., Zhu, Y., Wang, L., Zhu, Q., Zhao, W., Zhu, C., Bai, J., Yang, J., Yuan, L., Wu, H., Zeng, X. C. (2018). Water Confined in Nanocapillaries: Two-Dimensional Bilayer Squarelike Ice and Associated Solid–Liquid–Solid Transition. Journal of Physical Chemistry C, 122(12), 6704-6712.
http://dx.doi.org/10.1021/acs.jpcc.8b00195