Freezing/melting of Lennard-Jones fluids in carbon nanotubes

Hung, F. R.; Gubbins, K. E.; Radhakrishnan, R.; Szostak, K.; Béguin, F.; Dudziak, G.; Sliwinska-Bartkowiak, M.
March 2005
Applied Physics Letters;3/7/2005, Vol. 86 Issue 10, p103110
Academic Journal
We report molecular simulation and experimental results for the freezing/melting behavior of Lennard-Jones fluids adsorbed in pores of cylindrical geometry, using simple models for multiwalled carbon nanotubes (MWNTs) of inner diameter 5 nm. For cylindrical pores, our results for a D=9.7σff MWNT show no formation of regular three-dimensional crystalline structures. They also suggest that the outer layers experience an increase in the freezing temperature, while the inner layers provoke a depression in the freezing temperature with respect to the bulk freezing point. Dielectric relaxation spectroscopy shows a solid-fluid transition at 234 K for CCl4 in these MWNTs that is in qualitative agreement with that determined in our simulations for the inner adsorbed layers.


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