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

The Journal of Chemical Physics
Kenichiro Koga, Hideki Tanaka

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.

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Citations

Aug 9, 2008·Physical Chemistry Chemical Physics : PCCP·M Sliwinska-BartkowiakK E Gubbins
Jun 11, 2011·Physical Chemistry Chemical Physics : PCCP·Tongtao YueXianren Zhang
Sep 4, 2007·The Journal of Chemical Physics·Yoshinobu HamadaHideki Tanaka
Oct 18, 2006·The Journal of Chemical Physics·M C GordilloJ M Romero-Enrique
Jul 5, 2011·The Journal of Chemical Physics·Haruka KyakunoSumio Iijima
Jun 24, 2015·Proceedings of the National Academy of Sciences of the United States of America·Kenji Mochizuki, Kenichiro Koga
Apr 14, 2017·Soft Matter·Lin FuPatrick Charbonneau
Jun 25, 2015·Physical Chemistry Chemical Physics : PCCP·Kenji Mochizuki, Kenichiro Koga
Jun 17, 2018·Physical Review. E·Péter GurinEnrique Velasco
May 21, 2010·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·M A LohrA G Yodh
Dec 21, 2011·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Ho-Kei Chan
Feb 26, 2008·Langmuir : the ACS Journal of Surfaces and Colloids·Siva A VanapalliMichael J Solomon
Oct 31, 2019·Journal of Chemical Theory and Computation·Phuong VoClifford E Woodward

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