Simplified gauge-cell method and its application to the study of capillary phase transition of propane in carbon nanotubes

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Abstract

A modification of the gauge-cell method for Monte Carlo studies of phase equilibrium in nano-confined systems is presented and employed for studying the capillary phase transition of propane in single-walled carbon nanotubes as a function of tube diameter. It is shown that if an analytical equation of state for the vapor phase is known, the acceptance rule for the trial move of particle exchange can be modified to reference the bulk system through its chemical potential. Under these conditions, the simulation procedure is simplified and acquires many characteristics of a Monte Carlo simulation conducted in the grand canonical ensemble. It is also shown that the critical temperature can be estimated by interpolation of sub- and supercritical values of the slope of the inverse isotherm at the inflection point. To enhance the sampling of propane molecules in the hollow space of the nanotubes the configurational-bias scheme is employed. The simulation results show that the confinement of propane increases its critical density, reduces the critical temperature and narrows the binodal curve with decreasing tube diameter until the system approaches one-dimensional behavior.

Original languageEnglish
Pages (from-to)21-32
Number of pages12
JournalAdsorption
Volume13
Issue number1
DOIs
Publication statusPublished - 1 Feb 2007

Keywords

  • Capillary phase transition
  • Gauge-cell method
  • Molecular simulation
  • Propane adsorption
  • Single-walled carbon nanotubes

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