Formation of hot ice caused by carbon nanobrushes

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Abstract

Confinement in nanoscaled porous materials changes properties of water significantly. We perform molecular dynamics simulations of water in a model of a nanobrush made of carbon nanotubes. Water crystallizes into a novel structure called dtc in the nanobrush when (6,6) nanotubes are located in a triangular arrangement, and there is a space that can accommodate two layers of water molecules between the tubes. The mechanism of the solidification is analogous to formation of gas hydrates: hydrophobic molecules promote crystallization when their arrangement matches ordered structures of water. This is supported by a statistical mechanical calculation, which bears resemblance to the theory on the clathrate hydrate stability.

Original languageEnglish
Article number064702
JournalJournal of Chemical Physics
Volume151
Issue number6
DOIs
Publication statusPublished - Aug 14 2019

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ASJC Scopus subject areas

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

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