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Water transport through carbon nanotubes with defects

Nicholls, William and Borg, Matthew Karl and Lockerby, Duncan A. and Reese, Jason (2012) Water transport through carbon nanotubes with defects. Molecular Simulation, 38 (10). pp. 781-785. ISSN 0892-7022

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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.