Evidence of Formation of 1-10 nm Diameter Ice Nanotubes in Double-Walled Carbon Nanotube Capillaries

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)6922-6931
Journal / PublicationACS Nano
Volume17
Issue number7
Online published20 Mar 2023
Publication statusPublished - 11 Apr 2023

Abstract

Water exhibits rich phase behaviors in nanoscale confinement. Since the simulation evidence of the formation of single-walled ice nanotubes (INTs) in single-walled carbon nanotubes was confirmed experimentally, INTs have been recognized as a form of low-dimensional hydrogen-bonding network. However, the single-walled INTs reported in the literature all possess subnanometer diameters (<1 nm). Herein, based on systematic and large-scale molecular dynamics simulations, we demonstrate the spontaneous freezing transition of liquid water to single-walled INTs with diameters reaching ∼10 nm when confined to capillaries of double-walled carbon nanotubes (DW-CNTs). Three distinct classes of INTs are observed, namely, INTs with flat square walls (INTs-FSW), INTs with puckered rhombic walls (INTs-PRW), and INTs with bilayer hexagonal walls (INTs-BHW). Surprisingly, when water is confined in DW-CNT (3, 3)@(13, 13), an INT-FSW freezing temperature of 380 K can be reached, which is even higher than the boiling temperature of bulk water at atmospheric pressure. The freezing temperatures of INTs-FSW decrease as their caliber increases, approaching to the freezing temperature of two-dimensional flat square ice at the large-diameter limit. In contrast, the freezing temperature of INTs-PRW is insensitive to their diameter. Ab initio molecular dynamics simulations are performed to examine the stability of the INT-FSW and INTPRW. The highly stable INTs with diameters beyond subnanometer scale can be exploited for potential applications in nanofluidic technologies and for mass transport as bioinspired nanochannels.

Research Area(s)

  • ice nanotube, carbon nanotube capillary, nanoconfinement, spontaneous phase transition, freezing temperature, double-walled carbon nanotube, CONFINED WATER, BILAYER ICE, PHASE-TRANSITIONS, ORDERED ICE, NANOCAPILLARIES, TEMPERATURES, NANOFLUIDICS, CLATHRATE, TRANSPORT

Citation Format(s)

Evidence of Formation of 1-10 nm Diameter Ice Nanotubes in Double-Walled Carbon Nanotube Capillaries. / Liu, Yuan; Jiang, Jian; Pu, Yangyang et al.
In: ACS Nano, Vol. 17, No. 7, 11.04.2023, p. 6922-6931.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review