How does water freeze inside carbon nanotubes?

Kenichiro Koga, G. T. Gao, Hideki Tanaka, X. C. Zeng

Research output: Contribution to journalArticle

75 Scopus citations

Abstract

Phase behavior of quasi-one-dimensional water confined inside a carbon nanotube is studied in the thermodynamic space of temperature, pressure, and diameter of the cylindrical container. Four kinds of solid-like ordered structures - ice nanotubes - form spontaneously from liquid-like disordered phases at low temperatures. In the model system that comprises of TIP4P water molecules interacting with each other via short-range Lennard-Jones and long-range Coulomb site-site potentials under a periodic boundary condition in the axial direction, the phase change occurs either discontinuously or continuously depending on the path in the thermodynamic space. That the isotherms for a given diameter are found to be similar to those around the liquid-gas critical point of fluids suggests existence of a phase boundary terminated by a critical point. The apparently-complex phase behavior is accounted for by noting that the phase boundaries are layered surfaces in the three-dimensional thermodynamic space and some of the surfaces are terminated by critical lines.

Original languageEnglish (US)
Pages (from-to)462-469
Number of pages8
JournalPhysica A: Statistical Mechanics and its Applications
Volume314
Issue number1-4
DOIs
StatePublished - Dec 1 2002

Keywords

  • Carbon nanotube
  • Confined water
  • Phase behavior

ASJC Scopus subject areas

  • Statistics and Probability
  • Condensed Matter Physics

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