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Title: Buckling failure of square ice-nanotube arrays constrained in graphene nanocapillaries

Abstract

Graphene confinement provides a new physical and mechanical environment with ultrahigh van der Waals pressure, resulting in new quasi-two-dimensional phases of few-layer ice. Polymorphic transition can occur in bilayer constrained water/ice system. Here, we perform a comprehensive study of the phase transition of AA-stacked bilayer water constrained within a graphene nanocapillary. The compression-limit and superheating-limit (phase) diagrams are obtained, based on the extensive molecular-dynamics simulations at numerous thermodynamic states. Liquid-to-solid, solid-to-solid, and solid-to-liquid-to-solid phase transitions are observed in the compression and superheating of bilayer water. Interestingly, there is a temperature threshold (∼275 K) in the compression-limit diagram, which indicates that the first-order and continuous-like phase transitions of bilayer water depend on the temperature. Two obviously different physical processes, compression and superheating, display similar structural evolution; that is, square ice-nanotube arrays (BL-VHDI) will bend first and then transform into bilayer triangular AA stacking ice (BL-AAI). The superheating limit of BL-VHDI exhibits local maxima, while that of BL-AAI increases monotonically. More importantly, from a mechanics point of view, we propose a novel mechanism of the transformation from BL-VHDI to BL-AAI, both for the compression and superheating limits. This structural transformation can be regarded as the “buckling failure” of the square-ice-nanotube columns, whichmore » is dominated by the lateral pressure.« less

Authors:
; ;  [1]
  1. CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics, CAS Center for Excellence in Nanoscience, University of Science and Technology of China, Hefei, Anhui 230027 (China)
Publication Date:
OSTI Identifier:
22679035
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 145; Journal Issue: 5; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTROSCOPY; BUCKLING; COMPRESSION; FAILURES; GRAPHENE; ICE; LAYERS; MOLECULAR DYNAMICS METHOD; NANOSTRUCTURES; PHASE DIAGRAMS; PHASE TRANSFORMATIONS; SUPERHEATING; VAN DER WAALS FORCES

Citation Formats

Zhu, YinBo, Wang, FengChao, E-mail: wangfc@ustc.edu.cn, and Wu, HengAn. Buckling failure of square ice-nanotube arrays constrained in graphene nanocapillaries. United States: N. p., 2016. Web. doi:10.1063/1.4959902.
Zhu, YinBo, Wang, FengChao, E-mail: wangfc@ustc.edu.cn, & Wu, HengAn. Buckling failure of square ice-nanotube arrays constrained in graphene nanocapillaries. United States. doi:10.1063/1.4959902.
Zhu, YinBo, Wang, FengChao, E-mail: wangfc@ustc.edu.cn, and Wu, HengAn. Sun . "Buckling failure of square ice-nanotube arrays constrained in graphene nanocapillaries". United States. doi:10.1063/1.4959902.
@article{osti_22679035,
title = {Buckling failure of square ice-nanotube arrays constrained in graphene nanocapillaries},
author = {Zhu, YinBo and Wang, FengChao, E-mail: wangfc@ustc.edu.cn and Wu, HengAn},
abstractNote = {Graphene confinement provides a new physical and mechanical environment with ultrahigh van der Waals pressure, resulting in new quasi-two-dimensional phases of few-layer ice. Polymorphic transition can occur in bilayer constrained water/ice system. Here, we perform a comprehensive study of the phase transition of AA-stacked bilayer water constrained within a graphene nanocapillary. The compression-limit and superheating-limit (phase) diagrams are obtained, based on the extensive molecular-dynamics simulations at numerous thermodynamic states. Liquid-to-solid, solid-to-solid, and solid-to-liquid-to-solid phase transitions are observed in the compression and superheating of bilayer water. Interestingly, there is a temperature threshold (∼275 K) in the compression-limit diagram, which indicates that the first-order and continuous-like phase transitions of bilayer water depend on the temperature. Two obviously different physical processes, compression and superheating, display similar structural evolution; that is, square ice-nanotube arrays (BL-VHDI) will bend first and then transform into bilayer triangular AA stacking ice (BL-AAI). The superheating limit of BL-VHDI exhibits local maxima, while that of BL-AAI increases monotonically. More importantly, from a mechanics point of view, we propose a novel mechanism of the transformation from BL-VHDI to BL-AAI, both for the compression and superheating limits. This structural transformation can be regarded as the “buckling failure” of the square-ice-nanotube columns, which is dominated by the lateral pressure.},
doi = {10.1063/1.4959902},
journal = {Journal of Chemical Physics},
number = 5,
volume = 145,
place = {United States},
year = {Sun Aug 07 00:00:00 EDT 2016},
month = {Sun Aug 07 00:00:00 EDT 2016}
}
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