Quasi-one-dimensional water encapsulated inside single-walled carbon nanotubes, here referred to as nanotube water, was studied by neutron scattering. The results reveal an anomalously soft dynamics characterized by pliable hydrogen bonds, anharmonic intermolecular potentials, and large-amplitude motions in nanotube water. Molecular dynamics simulations consistently describe the observed phenomena and propose the structure of nanotube water, which comprises a square-ice sheet wrapped into a cylinder inside the carbon nanotube and interior molecules in a chainlike configuration.

The superior mechanical behavior of carbon nanotubes (CNT) and their electrical and thermal functionalities has motivated researchers to exploit them as building blocks to develop advanced materials. Here, we demonstrate high performance double-walled nanotube (DWNT)-polymer composite yarns formed by twisting and stretching of ribbons of randomly oriented bundles of DWNTs thinly coated with polymeric organic compounds. A multiscale in situ scanning electron microscopy experimental approach was implemented to investigate the mechanical performance of yarns and isolated DWNT bundles with and without polymer coatings. DWNT-polymer yarns exhibited significant ductility of ∼20%, with energy-to-failure of as high as ∼100 J g(-1), superior to previously reported CNT-based yarns. The enhanced ductility is not at the expense of strength, as yarns exhibited strength as high as ∼1.4 GPa. In addition, the significance of twisting on the densification of yarns and corresponding enhancement in the lateral interactions between bundles is identified. Experiments at nanometer and macroscopic length scales on DWNT-polymer yarns and bundles further enabled quantification of energy dissipation/storage mechanisms in the yarns during axial deformations. We demonstrate that while isolated DWNT bundles are capable of storing/dissipating up to ∼500 J g(-1) at failure, unoptimal load transfer between individual bundles prevents the stress build up in the yarns required for considerable energy storage at the bundle level. By contrast, through polymer lateral interactions, a much better performance is obtained with the majority of energy dissipated at failure being contributed by the interactions between the polymer coating and the DWNTs as compared to the direct van der Waals interactions between bundles.

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Carbon nanotubes are being widely studied as a reinforcing element in high-performance composites and fibers at high volume fractions. However, problems with nanotube processing, alignment, and non-optimal stress transfer between the nanotubes and surrounding matrix have so far prevented full utilization of their superb mechanical properties in composites. Here, we present an alternative use of carbon nanotubes, at a very small concentration, as a templating agent for the formation of graphitic structure in fibers. Continuous carbon nanofibers (CNF) were manufactured by electrospinning from polyacrylonitrile (PAN) with 1.2% of double wall nanotubes (DWNT). Nanofibers were oxidized and carbonized at temperatures from 600 °C to 1850 °C. Structural analyses revealed significant improvements in graphitic structure and crystal orientation in the templated CNFs, with the largest improvements observed at lower carbonization temperatures. In situ pull-out experiments showed good interfacial bonding between the DWNT bundles and the surrounding templated carbon matrix. Molecular Dynamics (MD) simulations of templated carbonization confirmed oriented graphitic growth and provided insight into mechanisms of carbonization initiation. The obtained results indicate that global templating of the graphitic structure in fine CNFs can be achieved at very small concentrations of well-dispersed DWNTs. The outcomes reveal a simple and inexpensive route to manufacture continuous CNFs with improved structure and properties for a variety of mechanical and functional applications. The demonstrated improvement of graphitic order at low carbonization temperatures in the absence of stretch shows potential as a promising new manufacturing technology for next generation carbon fibers.

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Polymer composite yarns containing a high loading of double-walled carbon nanotubes (DWNTs) have been developed in which the inherent acrylate-based organic coating on the surface of the DWNT bundles interacts strongly with poly(vinyl alcohol) (PVA) through an extensive hydrogen-bond network. This design takes advantage of a toughening mechanism seen in spider silk and collagen, which contain an abundance of hydrogen bonds that can break and reform, allowing for large deformation while maintaining structural stability. Similar to that observed in natural materials, unfolding of the polymeric matrix at large deformations increases ductility without sacrificing stiffness. As the PVA content in the composite increases, the stiffness and energy to failure of the composite also increases up to an optimal point, beyond which mechanical performance in tension decreases. Molecular dynamics (MD) simulations confirm this trend, showing the dominance of nonproductive hydrogen bonding between PVA molecules at high PVA contents, which lubricates the interface between DWNTs.

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The effects of confining molecular hydrogen within carbon nanohorns are studied via high-resolution quasielastic and inelastic neutron spectroscopies. Both sets of data are remarkably different from those obtained in bulk samples in the liquid and crystalline states. At temperatures where bulk hydrogen is liquid, the spectra of the confined sample show an elastic component indicating a significant proportion of immobile molecules as well as distinctly narrower quasielastic line widths and a strong distortion of the line shape of the para-->ortho rotational transition. The results show that hydrogen interacts far more strongly with such carbonous structures than it does to carbon nanotubes, suggesting that nanohorns and related nanostructures may offer significantly better prospects as lightweight media for hydrogen storage applications.