Close-packed structures and phase diagram of soft spheres in cylindrical pores

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Abstract

It is shown for a model system consisting of spherical particles confined in cylindrical pores that the first ten close-packed phases are in one-to-one correspondence with the first ten ways of folding a triangular lattice, each being characterized by a roll-up vector like the single-walled carbon nanotube. Phase diagrams in pressure-diameter and temperature-diameter planes are obtained by inherent-structure calculation and molecular dynamics simulation. The phase boundaries dividing two adjacent phases are infinitely sharp in the low-temperature limit but are blurred as temperature is increased. Existence of such phase boundaries explains rich, diameter-sensitive phase behavior unique for cylindrically confined systems.

Original languageEnglish
Article number131103
JournalThe Journal of Chemical Physics
Volume124
Issue number13
DOIs
Publication statusPublished - Apr 7 2006

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Phase diagrams
diagrams
phase diagrams
Phase boundaries
porosity
Single-walled carbon nanotubes (SWCN)
Phase behavior
Temperature
folding
Molecular dynamics
carbon nanotubes
molecular dynamics
temperature
Computer simulation
simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Close-packed structures and phase diagram of soft spheres in cylindrical pores. / Koga, Kenichiro; Tanaka, Hideki.

In: The Journal of Chemical Physics, Vol. 124, No. 13, 131103, 07.04.2006.

Research output: Contribution to journalArticle

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