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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 5nm. 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 234K 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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Hung et al. (2005) studied this question.
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