Predicting helium and neon adsorption and separation on carbon nanotubes by Monte Carlo simulation |
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Authors: | Zabiollah Bolboli Nojini Amir Abbas Rafati Seyed Majid Hashemianzadeh Sepideh Samiee |
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Institution: | (1) Department of Chemistry, Faculty of Science, Shahid Chamran University, Ahvaz, Iran;(2) Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran;(3) Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran |
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Abstract: | The adsorption of helium and neon mixtures on single-walled carbon nanotubes (SWCNTs) was investigated at various temperatures
(subcritical and supercritical) and pressures using canonical Monte Carlo (CMC) simulation. Adsorption isotherms were obtained
at different temperatures (4, 40, 77 and 130 K) and pressures ranging from 1 to 16 MPa. Separation factors and isosteric enthalpies
of adsorption were also calculated. Moreover, the adsorption isotherms were obtained at constant specific temperatures (4
and 40 K) and pressures (0.2 and 1.0 MPa) as a function of the amount adsorbed. All of the adsorption isotherms for an equimolar
mixture of helium and neon have a Langmuir shape, indicating that no capillary condensation occurs. Both the helium and the
neon adsorption isotherms exhibit similar behavior, and slightly more of the helium and neon mixture is adsorbed on the inner
surfaces of the SWCNTs than on their outer surfaces. More neon is adsorbed than helium within the specified pressure range.
The data obtained show that the isosteric enthalpies for the adsorption of neon are higher than those for helium under the
same conditions, which means that adsorption of neon preferentially occurs by (15, 15) SWCNTs. Furthermore, the isosteric
enthalpies of adsorption of both gases decrease with increasing temperature. |
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