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

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.

Digital Object Identifer:10.1063/1.2172592
Published with permission from the copyright holder. This is the institute's copy, as published in Journal of Chemical Physics, Apr 2006, Volume 124, Issue 13.
Publisher URL:http://dx.doi.org/10.1063/1.2172592
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Copyright © 2006 American Institute of Physics