Molecular dynamics simulations of the filling and decorating of carbon nanotubules

摘要

Carbon nanotubes (CNTs) have been proposed asexcellent materials for the construction of new, precisely tailoredultrafiltration membranes and as promising fibres for theconstruction of new, precisely tailored ultrafiltration membranesand as promising fibres for the construction of new, strongercomposite materials. In this paper classical molecular dynamicssimulations are used to investigate the potential use of CNTs inthese applications. Functional groups have been covalentlyattached to the walls of CNTs to provide more extensiveinteractions between these new fibres and a polymer matrix. Weexamine the effects of these attachments on the mechanicalproperties of the tubules. The diffusive molecular flow ofmethane, ethane and ethylene through single tubules at roomtemperature are also studied. The simulations predict normal-mode molecular diffusion for methane. However, diffusion thatis intermediate between normal-mode and single-file diffusion ispredicted for ethane and ethylene. These diffusion results arefound to be similar to results predicted for molecular diffusion in zeolites.