How does water freeze inside carbon nanotubes?

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

Physica A: Statistical Mechanics and its Applications, 2002, vol. 314, issue 1, 462-469

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.

Keywords: Confined water; Carbon nanotube; Phase behavior (search for similar items in EconPapers)
Date: 2002
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:314:y:2002:i:1:p:462-469

DOI: 10.1016/S0378-4371(02)01074-9

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