Molecular dynamics simulations of the filling and decorating of carbon nanotubules

Zugang Mao, Ajay Garg, Susan B. Sinnott

Research output: Contribution to journalConference articlepeer-review

213 Scopus citations


Carbon nanotubes (CNTs) have been proposed as excellent materials for the construction of new, precisely tailored ultrafiltration membranes and as promising fibres for the construction of new, stronger composite materials. In this paper classical molecular dynamics simulations are used to investigate the potential use of CNTs in these applications. Functional groups have been covalently attached to the walls of CNTs to provide more extensive interactions between these new fibres and a polymer matrix. We examine the effects of these attachments on the mechanical properties of the tubules. The diffusive molecular flow of methane, ethane and ethylene through single tubules at room temperature are also studied. The simulations predict normal-mode molecular diffusion for methane. However, diffusion that is intermediate between normal-mode and single-file diffusion is predicted for ethane and ethylene. These diffusion results are found to be similar to results predicted for molecular diffusion in zeolites.

Original languageEnglish (US)
Pages (from-to)273-277
Number of pages5
Issue number3
StatePublished - Sep 1999
EventProceedings of the 1998 6th Foresight Conference on Molecular Nanotechnology - Santa Clara, CA, USA
Duration: Nov 12 1998Nov 15 1998

All Science Journal Classification (ASJC) codes

  • Bioengineering
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • Mechanical Engineering
  • Electrical and Electronic Engineering


Dive into the research topics of 'Molecular dynamics simulations of the filling and decorating of carbon nanotubules'. Together they form a unique fingerprint.

Cite this