Water imbibition into nonpolar nanotubes with extended topological defects

F Ramazani and F Ebrahimi, CHEMICAL PHYSICS, 476, 23-28 (2016).

DOI: 10.1016/j.chemphys.2016.07.015

We use molecular dynamics simulations to investigate the kinetics of water uptake into model non-polar nano-tubes (NTs) of various opening sizes with extended Stone-Wales topological defects at ambient conditions. We observed that the rate of mass-uptake into defected NTs which is always smaller than the case of pristine NTs, depends on the size of the defected area, the radius of the NT and above all, the location of the defected zone, with respect to the tube entrance. For nano-tubes with defected area far from the entrance, the change in the dynamics is insignificant, unless the length of the defected zone is large. The effect is more pronounced for narrow tubes, where water inside NT forms a single-file structure. (C) 2016 Elsevier B.V. All rights reserved.

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