Structures of filled ice nanotubes inside carbon nanotubes

D. Takaiwa, K. Koga, H. Tanaka

    Research output: Contribution to journalArticlepeer-review

    18 Citations (Scopus)

    Abstract

    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
    Volume33
    Issue number1-2
    DOIs
    Publication statusPublished - Jan 1 2007

    Keywords

    • Ice
    • Nanotube
    • Simulation
    • Water

    ASJC Scopus subject areas

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

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