Abstract
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.
Highlights
Breathing mode frequencies of water-filled and empty carbon nanotubes (CNTs) at elevated pressures12
It is implied that under the same compressive strain, the water filling and electric field may speed up the compressive failure of CNTs, which is significant for the drug release and provides a reference point for the CNTs serving as a nanoscale fluid container
The size-dependent mechanical property of water-filled CNTs is investigated by MD simulations
Summary
Based on the water filling, our previous works explored the enhancements in the mechanical property of the [12, 12] CNT13 and further revealed the reversible stretching of the pre-strained [12, 12] water-filled CNTs controlled by the electric field. The further investigation on the size-dependent mechanical property of water-filled CNTs could provide a better understanding on the reliability of drug delivery and nanoscale channel, and establish a solid foundation for the future development and applications. The mechanical property of water-filled CNTs is investigated via MD simulation of the compressive response, with a focus on the size effect. The five CNTs with different diameters are considered to examine the size dependence of the mechanical property. The electric field is taken into account in the MD simulation reported here
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