Water transport through carbon nanotubes with defects

William Nicholls, Matthew Karl Borg, Duncan A. Lockerby, Jason Reese

Research output: Contribution to journalArticlepeer-review

45 Citations (Scopus)
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Non-equilibrium molecular dynamics simulations are performed to investigate how changing the number of structural defects in the wall of a (7,7) single-wall carbon nanotube (CNT) affects water transport and internal fluid dynamics. Structural defects are modelled as vacancy sites (missing carbon atoms). We find that, while fluid flow rates exceed continuum expectations, increasing numbers of defects lead to significant reductions in fluid velocity and mass flow rate. The inclusion of such defects causes a reduction in the water density inside the nanotubes and disrupts the nearly-frictionless water transport commonly attributed to CNTs.
Original languageEnglish
Pages (from-to)781-785
JournalMolecular Simulation
Issue number10
Early online date30 Mar 2012
Publication statusPublished - Oct 2012


  • carbon nanotubes
  • molecular dynamics
  • water flow
  • defects


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