Structures of filled ice nanotubes inside carbon nanotubes

D. Takaiwa, K. Koga, Hideki Tanaka

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)


We report ordered structures of water in carbon nanotubes that are different from previously found n-gonal ice nanotubes and may be called filled ice nanotubes. Spontaneous formation of the filled ice nanotubes is observed in molecular dynamics (MD) simulations of water at fixed densities and a fixed temperature. Outer layers of filled ice nanotubes are characterized by a roll-up vector (n, m) while inner files of molecules do not have definite ordered structures. With this notation the filled ice nanotubes are of the (6, 0), (7, 0), (8, 0) and (8, 1) types, the last of which has a helical structure in its outer layer whereas the outer layers of the first three have the same achiral structures as the n-gonal ice nanotubes. Structure analysis is done for their hydrogen-bond networks and average dipole moments.

Original languageEnglish
Pages (from-to)127-132
Number of pages6
JournalMolecular Simulation
Issue number1-2
Publication statusPublished - Jan 1 2007


  • Ice
  • Nanotube
  • Simulation
  • Water

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics


Dive into the research topics of 'Structures of filled ice nanotubes inside carbon nanotubes'. Together they form a unique fingerprint.

Cite this