(1) Background: Currently, nanomaterials have been broadly used in various applications including engineering, medicine and biology. One of the carbon allotropes such as carbon nanotubes (CNTs) implemented for fabrication of nanocomposite materials due to the hypersensitivity. The combined design of nanomaterial with chitosan (CS) and CNT expands the field of exploitation from biosensing and tissue engineering to water desalination. Therefore, the penetration of CS into CNT provides a valuable insight into the interactions between CS and CNT. (2) Methods: We performed molecular dynamics simulations, applying the umbrella sampling method, in order to calculate the potential mean force between CS and CNT. (3) Results: The estimated penetration free energies showed that CS is favorable to the penetration into CNT cavities. However, the penetration nature differs depending on the CNT’s architecture. (4) Conclusions: Our finding revealed the CS penetration process into CNT with nanoscale precision. The investigation results assist in a better understanding of the nanocomposite materials based on CS-CNT.

This work presents the fabrication of a coaxial fiber triboelectric sensor (CFTES) designed for efficient energy harvesting and gesture detection in wearable electronics. The CFTES was fabricated using a facile one-step wet-spinning approach, with PVDF-HFP/CNTs/Carbon black as the conductive electrode and PVDF-HFP/MoS₂ as the triboelectric layer. The incorporation of 1T phase MoS₂ into the PVDF-HFP matrix significantly improves the sensor’s output owing to its electron capture capabilities. The sensor’s performance was carefully optimized by varying the weight percentage of MoS₂, the thickness of the fiber core, and the CNT ratio. The optimized CFTES, with a core thickness of 156 µm and 0.6 wt% MoS₂, achieved a stable output voltage of ~8.2 V at a frequency of 4 Hz and 10 N applied force, exhibiting remarkable robustness over 3600 s. Furthermore, the CFTES effectively detects human finger gestures, with machine learning algorithms further enhancing its accuracy. This innovative sensor offers a sustainable solution for energy transformation and has promising applications in smart portable power sources and wearable electronic devices.