Please use this identifier to cite or link to this item: https://doi.org/10.1021/la0608720
Title: Capillary phase transitions of linear and branched alkanes in carbon nanotubes from molecular simulation
Authors: Jiang, J. 
Sandler, S.I.
Issue Date: 15-Aug-2006
Citation: Jiang, J., Sandler, S.I. (2006-08-15). Capillary phase transitions of linear and branched alkanes in carbon nanotubes from molecular simulation. Langmuir 22 (17) : 7391-7399. ScholarBank@NUS Repository. https://doi.org/10.1021/la0608720
Abstract: Capillary phase transitions of linear (from C 1 to C 12) and branched (C 5 isomers) alkanes in single-walled carbon nanotubes have been investigated using the gauge-cell Monte Carlo simulation. The isotherm at a supercritical temperature increases monotonically with chemical potential and coincides with that from the traditional grand canonical Monte Carlo simulation, whereas the isotherm at a subcritical temperature exhibits a sigmoid van der Waals loop including stable, metastable, and unstable regions. Along this loop, the coexisting phases are determined using an Maxwell equal-area construction. A generic confinement effect is found that reduces the saturation chemical potential, lowers the critical temperature, increases the critical density, and shrinks the phase envelope. The effect is greater in a smaller diameter nanotube and is greater in a nanotube than in a nanoslit. © 2006 American Chemical Society.
Source Title: Langmuir
URI: http://scholarbank.nus.edu.sg/handle/10635/88603
ISSN: 07437463
DOI: 10.1021/la0608720
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