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| Titel: |
Methane Physisorption on Single-walled Carbon Nanotubes: A Molecular Dynamics Study |
| Auteur: |
Hashemi, Fariba Sadat Zolfaghari, Alireza Pourhossein, Parisa Jooya, Hossein Zolfghari |
| Verschenen in: |
Fullerenes, nanotubes & carbon nanostructures |
| Paginering: | Jaargang 16 (2008) nr. 3 pagina's 186-195 |
| Jaar: |
2008-05 |
| Inhoud: |
The adsorptive behavior of methane on isolated single-walled carbon nanotubes is investigated as a function of temperature and diameter of the nanotubes. The physisorption phenomenon is simulated by extensive equilibrium molecular dynamics. The interatomic interactions (covalent bonds) between the carbon atoms within the nanotube wall were modeled by the well-known bond order Tersoff potential. The applied intermolecular forces are modeled using the modified form of the well-known Lennard-Jones potential based on the tube curvature. The adsorption/desorption cycle was introduced by calculating the radial distribution function (RDF) for C-CH4 distance during simulations at the range of temperatures under consideration. The simulations were carried out by exposing methane on (3, 3) and (9, 9) single-walled carbon nanotubes, at temperatures from 200 K to 600 K at 100 K intervals under ambient pressure of 1 bar. The results show that the amount of adsorption is strongly influenced by the applied temperature and that the adsorption energy is higher for nanotubes with smaller diameters. Moreover, analyzing the deformation of the nanotube adsorbents during the simulations time indicates that increasing the operating temperatures not only decreases the amount of adsorption but also imposes more nanotube distortions. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
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