Penetration of Chitosan into the Single Walled Armchair Carbon Nanotubes: Atomic Scale Insight

Abstract

(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.

Formation of Highly Conductive Interfaces in Crystalline Ionic Liquid-Gated Unipolar MoTe2/h-BN Field-Effect Transistor

“…The field of ILGs is still an area of active research, and ongoing developments continue to improve the understanding and performance of devices based on this concept. Nanomaterials are contemporary materials in demand for the fabrication of multifunctional, lightweight, and portable modern devices [ 13 , 14 , 15 , 16 , 17 ]. The application range of these kinds of devices is quite broad, including biosensing, toxicity detection, food analysis, electronic skins, flexible displays, highly conductive materials, and solar cells [ 18 , 19 , 20 ].…”