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

Weiduo Zhu, Yinbo Zhu, Lu Wang, Qiang Zhu, Wen Hui Zhao, Chongqin Zhu, Jaeil Bai, Jinlong Yang, Lan Feng Yuan, Hengan Wu, Xiao Cheng Zeng

Research output: Contribution to journalArticle

12 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)6704-6712
Number of pages9
JournalJournal of Physical Chemistry C
Volume122
Issue number12
DOIs
StatePublished - Mar 29 2018

Fingerprint

Ice
ice
Water
Liquids
liquids
water
Graphite
Graphene
graphene
Phase diagrams
Molecular dynamics
phase diagrams
molecular dynamics
ice formation
Transmission electron microscopy
transmission electron microscopy
Imaging techniques
Computer simulation
solid phases
simulation

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Water Confined in Nanocapillaries : Two-Dimensional Bilayer Squarelike Ice and Associated Solid-Liquid-Solid Transition. / Zhu, Weiduo; Zhu, Yinbo; Wang, Lu; Zhu, Qiang; Zhao, Wen Hui; Zhu, Chongqin; Bai, Jaeil; Yang, Jinlong; Yuan, Lan Feng; Wu, Hengan; Zeng, Xiao Cheng.

In: Journal of Physical Chemistry C, Vol. 122, No. 12, 29.03.2018, p. 6704-6712.

Research output: Contribution to journalArticle

Zhu, Weiduo ; Zhu, Yinbo ; Wang, Lu ; Zhu, Qiang ; Zhao, Wen Hui ; Zhu, Chongqin ; Bai, Jaeil ; Yang, Jinlong ; Yuan, Lan Feng ; Wu, Hengan ; Zeng, Xiao Cheng. / Water Confined in Nanocapillaries : Two-Dimensional Bilayer Squarelike Ice and Associated Solid-Liquid-Solid Transition. In: Journal of Physical Chemistry C. 2018 ; Vol. 122, No. 12. pp. 6704-6712.
@article{387f57a0725f48f490eecc15a1d91839,
title = "Water Confined in Nanocapillaries: Two-Dimensional Bilayer Squarelike Ice and Associated Solid-Liquid-Solid Transition",
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.",
author = "Weiduo Zhu and Yinbo Zhu and Lu Wang and Qiang Zhu and Zhao, {Wen Hui} and Chongqin Zhu and Jaeil Bai and Jinlong Yang and Yuan, {Lan Feng} and Hengan Wu and Zeng, {Xiao Cheng}",
year = "2018",
month = "3",
day = "29",
doi = "10.1021/acs.jpcc.8b00195",
language = "English (US)",
volume = "122",
pages = "6704--6712",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "12",

}

TY - JOUR

T1 - Water Confined in Nanocapillaries

T2 - Two-Dimensional Bilayer Squarelike Ice and Associated Solid-Liquid-Solid Transition

AU - Zhu, Weiduo

AU - Zhu, Yinbo

AU - Wang, Lu

AU - Zhu, Qiang

AU - Zhao, Wen Hui

AU - Zhu, Chongqin

AU - Bai, Jaeil

AU - Yang, Jinlong

AU - Yuan, Lan Feng

AU - Wu, Hengan

AU - Zeng, Xiao Cheng

PY - 2018/3/29

Y1 - 2018/3/29

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85044744999&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85044744999&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcc.8b00195

DO - 10.1021/acs.jpcc.8b00195

M3 - Article

AN - SCOPUS:85044744999

VL - 122

SP - 6704

EP - 6712

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 12

ER -