Simplified gauge-cell method and its application to the study of capillary phase transition of propane in carbon nanotubes |
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Authors: | José P B Mota Isabel A A C Esteves |
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Institution: | (1) Requimte/CQFB, Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal |
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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. |
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Keywords: | Gauge-cell method Molecular simulation Single-walled carbon nanotubes Capillary phase transition Propane adsorption |
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