AB-stacked square-like bilayer ice in graphene nanocapillaries

Yinbo Zhu, Fengchao Wang, Jaeil Bai, Xiao Cheng Zeng, Hengan Wu

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Water, when constrained between two graphene sheets and under ultrahigh pressure, can manifest dramatic differences from its bulk counterparts such as the van der Waals pressure induced water-to-ice transformation, known as the metastability limit of two-dimensional (2D) liquid. Here, we present result of a new crystalline structure of bilayer ice with the AB-stacking order, observed from molecular dynamics simulations of constrained water. This AB-stacked bilayer ice (BL-ABI) is transformed from the puckered monolayer square-like ice (pMSI) under higher lateral pressure in the graphene nanocapillary at ambient temperature. BL-ABI is a proton-ordered ice with square-like pattern. The transition from pMSI to BL-ABI is through crystal-to-amorphous-to-crystal pathway with notable hysteresis-loop in the potential energy during the compression/decompression process, reflecting the compression/tensile limit of the 2D monolayer/bilayer ice. In a superheating process, the BL-ABI transforms into the AB-stacked bilayer amorphous ice with the square-like pattern.

Original languageEnglish (US)
Pages (from-to)22039-22046
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number32
DOIs
StatePublished - Jan 1 2016

Fingerprint

Graphite
Ice
graphene
ice
Monolayers
Water
water
superheating
Crystals
pressure reduction
Hysteresis loops
Potential energy
metastable state
ambient temperature
crystals
Molecular dynamics
Protons
potential energy
hysteresis
molecular dynamics

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

AB-stacked square-like bilayer ice in graphene nanocapillaries. / Zhu, Yinbo; Wang, Fengchao; Bai, Jaeil; Zeng, Xiao Cheng; Wu, Hengan.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 32, 01.01.2016, p. 22039-22046.

Research output: Contribution to journalArticle

Zhu, Yinbo ; Wang, Fengchao ; Bai, Jaeil ; Zeng, Xiao Cheng ; Wu, Hengan. / AB-stacked square-like bilayer ice in graphene nanocapillaries. In: Physical Chemistry Chemical Physics. 2016 ; Vol. 18, No. 32. pp. 22039-22046.
@article{06f46bf0ac784741a4243486cd8f6bf6,
title = "AB-stacked square-like bilayer ice in graphene nanocapillaries",
abstract = "Water, when constrained between two graphene sheets and under ultrahigh pressure, can manifest dramatic differences from its bulk counterparts such as the van der Waals pressure induced water-to-ice transformation, known as the metastability limit of two-dimensional (2D) liquid. Here, we present result of a new crystalline structure of bilayer ice with the AB-stacking order, observed from molecular dynamics simulations of constrained water. This AB-stacked bilayer ice (BL-ABI) is transformed from the puckered monolayer square-like ice (pMSI) under higher lateral pressure in the graphene nanocapillary at ambient temperature. BL-ABI is a proton-ordered ice with square-like pattern. The transition from pMSI to BL-ABI is through crystal-to-amorphous-to-crystal pathway with notable hysteresis-loop in the potential energy during the compression/decompression process, reflecting the compression/tensile limit of the 2D monolayer/bilayer ice. In a superheating process, the BL-ABI transforms into the AB-stacked bilayer amorphous ice with the square-like pattern.",
author = "Yinbo Zhu and Fengchao Wang and Jaeil Bai and Zeng, {Xiao Cheng} and Hengan Wu",
year = "2016",
month = "1",
day = "1",
doi = "10.1039/c6cp03061k",
language = "English (US)",
volume = "18",
pages = "22039--22046",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "32",

}

TY - JOUR

T1 - AB-stacked square-like bilayer ice in graphene nanocapillaries

AU - Zhu, Yinbo

AU - Wang, Fengchao

AU - Bai, Jaeil

AU - Zeng, Xiao Cheng

AU - Wu, Hengan

PY - 2016/1/1

Y1 - 2016/1/1

N2 - Water, when constrained between two graphene sheets and under ultrahigh pressure, can manifest dramatic differences from its bulk counterparts such as the van der Waals pressure induced water-to-ice transformation, known as the metastability limit of two-dimensional (2D) liquid. Here, we present result of a new crystalline structure of bilayer ice with the AB-stacking order, observed from molecular dynamics simulations of constrained water. This AB-stacked bilayer ice (BL-ABI) is transformed from the puckered monolayer square-like ice (pMSI) under higher lateral pressure in the graphene nanocapillary at ambient temperature. BL-ABI is a proton-ordered ice with square-like pattern. The transition from pMSI to BL-ABI is through crystal-to-amorphous-to-crystal pathway with notable hysteresis-loop in the potential energy during the compression/decompression process, reflecting the compression/tensile limit of the 2D monolayer/bilayer ice. In a superheating process, the BL-ABI transforms into the AB-stacked bilayer amorphous ice with the square-like pattern.

AB - Water, when constrained between two graphene sheets and under ultrahigh pressure, can manifest dramatic differences from its bulk counterparts such as the van der Waals pressure induced water-to-ice transformation, known as the metastability limit of two-dimensional (2D) liquid. Here, we present result of a new crystalline structure of bilayer ice with the AB-stacking order, observed from molecular dynamics simulations of constrained water. This AB-stacked bilayer ice (BL-ABI) is transformed from the puckered monolayer square-like ice (pMSI) under higher lateral pressure in the graphene nanocapillary at ambient temperature. BL-ABI is a proton-ordered ice with square-like pattern. The transition from pMSI to BL-ABI is through crystal-to-amorphous-to-crystal pathway with notable hysteresis-loop in the potential energy during the compression/decompression process, reflecting the compression/tensile limit of the 2D monolayer/bilayer ice. In a superheating process, the BL-ABI transforms into the AB-stacked bilayer amorphous ice with the square-like pattern.

UR - http://www.scopus.com/inward/record.url?scp=84981510519&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84981510519&partnerID=8YFLogxK

U2 - 10.1039/c6cp03061k

DO - 10.1039/c6cp03061k

M3 - Article

C2 - 27468430

AN - SCOPUS:84981510519

VL - 18

SP - 22039

EP - 22046

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 32

ER -