Compression Limit of Two-Dimensional Water Constrained in Graphene Nanocapillaries

Yin Bo Zhu, Feng Chao Wang, Jaeil Bai, Xiao Cheng Zeng, Heng An Wu

Research output: Contribution to journalArticle

47 Citations (Scopus)

Abstract

Evaluation of the tensile/compression limit of a solid under conditions of tension or compression is often performed to provide mechanical properties that are critical for structure design and assessment. Algara-Siller et al. recently demonstrated that when water is constrained between two sheets of graphene, it becomes a two-dimensional (2D) liquid and then is turned into an intriguing monolayer solid with a square pattern under high lateral pressure [ Nature, 2015, 519, 443-445 ]. From a mechanics point of view, this liquid-to-solid transformation characterizes the compression limit (or metastability limit) of the 2D monolayer water. Here, we perform a simulation study of the compression limit of 2D monolayer, bilayer, and trilayer water constrained in graphene nanocapillaries. At 300 K, a myriad of 2D ice polymorphs (both crystalline-like and amorphous) are formed from the liquid water at different widths of the nanocapillaries, ranging from 6.0 to11.6 Å. For monolayer water, the compression limit is typically a few hundred MPa, while for the bilayer and trilayer water, the compression limit is 1.5 GPa or higher, reflecting the ultrahigh van der Waals pressure within the graphene nanocapillaries. The compression-limit (phase) diagram is obtained at the nanocapillary width versus pressure (h-P) plane, based on the comprehensive molecular dynamics simulations at numerous thermodynamic states as well as on the Clapeyron equation. Interestingly, the compression-limit curves exhibit multiple local minima.

Original languageEnglish (US)
Pages (from-to)12197-12204
Number of pages8
JournalACS Nano
Volume9
Issue number12
DOIs
StatePublished - Nov 17 2015

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Graphene
graphene
Water
Monolayers
water
Compaction
Liquids
liquids
Ice
Crystallization
Polymorphism
Phase diagrams
Molecular dynamics
Mechanics
Thermodynamics
metastable state
Crystalline materials
Mechanical properties
ice

Keywords

  • 2D water and ice
  • compression limit
  • constrained water
  • graphene
  • metastability (phase) diagram

ASJC Scopus subject areas

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

Cite this

Compression Limit of Two-Dimensional Water Constrained in Graphene Nanocapillaries. / Zhu, Yin Bo; Wang, Feng Chao; Bai, Jaeil; Zeng, Xiao Cheng; Wu, Heng An.

In: ACS Nano, Vol. 9, No. 12, 17.11.2015, p. 12197-12204.

Research output: Contribution to journalArticle

Zhu, Yin Bo ; Wang, Feng Chao ; Bai, Jaeil ; Zeng, Xiao Cheng ; Wu, Heng An. / Compression Limit of Two-Dimensional Water Constrained in Graphene Nanocapillaries. In: ACS Nano. 2015 ; Vol. 9, No. 12. pp. 12197-12204.
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