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The effects of water filling and electric field on the mechanical property of carbon nanotubes (CNTs) are investigated with molecular dynamics simulations. The simulation results indicate that the water filling and electric field could enhance the elastic modulus but reduce the Poisson’s ratio of the CNTs. As for the buckling behaviors, a significant enhancement could be observed in the yield stress and average post-buckling stress of the CNTs. In particular, the enhancement in the yield stress induced by the water filling and electric field could be even higher than that resulted from the solid filling. Moreover, a transition mechanism from the rod instability to shell buckling is shown to explain the nonmonotonic variation of yield stress, and the critical diameter can be tuned through filling the water molecules and applying the electric field. The present findings provide a valuable route for the optimized design and application of the nanoscale functional devices based on the water-filled CNTs.

Water filling and electric field-induced enhancement in the mechanical property of carbon nanotubes