Individual carbon nanotubes (CNT) and graphene have unique mechanical and electrical properties; however, the properties of their macroscopic assemblies have not met expectations because of limited physical dimensions, the limited degree of dispersion of the components, and various structural defects. Here, a state‐of‐the‐art assembly for a novel type of hybrid fiber possessing the properties required for a wide variety of multifunctional applications is presented. A simple and effective multidimensional nanostructure of CNT and graphene oxide (GO) assembled by solution processing improves the interfacial utilization of the components. Flexible GOs are effectively intercalated between nanotubes along the shape of CNTs, which reduces voids, enhances orientation, and maximizes the contact between elements. The microstructure is finely controlled by the elements content ratio and dimensions, and an optimal balance improves the mechanical properties. The hybrid fibers simultaneously exhibit exceptional strength (6.05 GPa), modulus (422 GPa), toughness (76.8 J g–1), electrical conductivity (8.43 MS m–1), and knot strength efficiency (92%). Furthermore, surface and electrochemical properties are significantly improved by tuning the GO content, further expanding the scope of applications. These hybrid fibers are expected to offer a strategy for overcoming the limitations of existing fibers in meeting the requirements for applications in the fiber industry.
In this study, molecular dynamics simulations were performed to understand the defect structure development of polyacrylonitrile-single wall carbon nanotube (pAn-SWnt) nanocomposites. three different models (control PAN, PAN-SWNT(5,5), and PAN-SWNT(10,10)) with a SWNT concentration of 5 wt% for the nanocomposites were tested to study under large extensional deformation to the strain of 100% to study the corresponding mechanical properties. Upon deformation, the higher stress was observed in both nanocomposite systems as compared to the control PAN, indicating effective reinforcement. The higher Young's (4.76 ± 0.24 GPa) and bulk (4.19 ± 0.25 GPa) moduli were observed when the smaller-diameter SWnt (5,5) was used, suggesting that SWNT (5,5) resists stress better. the void structure formation was clearly observed in pAn-SWnt (10,10) , while the nanocomposite with smaller diameter SWnt (5,5) did not show the development of such a defect structure. In addition, the voids at the end of SWnt (10,10) became larger in the drawing direction with increasing deformation. Carbon nanotube (CNT)-based polymer nanocomposites have been extensively studied for more than 20 years 1. A number of researches on CNT-based polymer nanocomposites have shown the promising potential of CNTs as a reinforcing material and as a source of multiple functionalities owing to the strong interaction with polymer matrices 2-9. Bhattacharyya et al. 2 investigated the enhanced interfacial adhesion between the polyamide12matrix and styrene-maleic-anhydride copolymer encapsulated (SMA-encapsulated) single-wall carbon nanotubes (SWNTs), showing that tensile and dynamic mechanical properties of the composites were improved. In addition to the bulk composites, CNT-based polymer nanocomposites have often been processed into fibers because the fibrous shape is the best way to fully exploit the anisotropic structure of CNTs and polymers. Among various types of polymer-CNT nanocomposite fiber, polyacrylonitrile (PAN) has been among the most studied polymeric system 10-12. Li et al. 3 studied the effect of drawing on the mechanical properties of the PAN/multiwall carbon nanotube (MWNT) composite fiber. Chae et al. investigated enhancing PAN-CNT composites by gel-spinning 4,5 and CNT-exfoliation 6 processes, and Wang et al. 7 showed that the mechanical properties of PAN-CNT nanocomposites were enhanced by the orientation of nanocomposite CNTs during deformation. Since the atomistic level of simulations such as molecular dynamics (MD) can provide detailed information of the nanocomposites in molecular level, a few studies regarding on PAN-CNT nanocomposites was also conducted using MD simulations 13,14. Meng et al. 13 investigated the effect of nanotube dispersion and polymer conformational confinement on interaction PAN-SWNT interaction energies using full atomistic molecular dynamics (MD) computational simulations with experiments. Gissinger et al. 14 have investigated structure-property relationships
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