caa a22 4500 463170377 CHVBK 20180406164811.0 cr unu---uuuuu 170326e20070201xx s 000 0 eng 10.1007/s10450-007-9006-8 doi (NATIONALLICENCE)springer-10.1007/s10450-007-9006-8 Simplified gauge-cell method and its application to the study of capillary phase transition of propane in carbon nanotubes [Elektronische Daten] [José Mota, Isabel Esteves] 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. Springer Science+Business Media, LLC, 2007 Gauge-cell method nationallicence Molecular simulation nationallicence Single-walled carbon nanotubes nationallicence Capillary phase transition nationallicence Propane adsorption nationallicence Mota José Requimte/CQFB, Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516, Caparica, Portugal aut Esteves Isabel Requimte/CQFB, Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516, Caparica, Portugal aut Adsorption Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 13/1(2007-02-01), 21-32 0929-5607 13:1<21 2007 13 10450 https://doi.org/10.1007/s10450-007-9006-8 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10450-007-9006-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Mota José Requimte/CQFB, Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516, Caparica, Portugal aut NATIONALLICENCE 700 1- Esteves Isabel Requimte/CQFB, Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516, Caparica, Portugal aut NATIONALLICENCE 773 0- Adsorption Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 13/1(2007-02-01), 21-32 0929-5607 13:1<21 2007 13 10450 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer