Mechanical and thermal properties of carbon nanotubes and boron nitride nanotubes for fuel cells and hydrogen storage applications: A comparative review of molecular dynamics studies

The molecular dynamics (MD) simulation method has been widely used to study mechanical and thermal properties of nanomaterials. However, a comprehensive review that compares the thermal and mechanical properties of carbon nanotubes (CNTs), boron nitride nanotubes (BNNTs) and their hybrid structures obtained using the MD simulation method is still lacking. In this paper, we review and document the contradictory results on the mechanical and thermal properties of CNTs and BNNTs published in the literature. We identify, a critical lack of discussion in the literature concerning the thermal and mechanical properties of BNNTs and the influence of encapsulated hydrogen on these properties. We hope that future work will address some of these contradictory data obtained using the MD simulations. We also anticipated that this work would provide important insights into the mechanical and thermal characterisations of these nanotubes for hydrogen storage and fuel cells applications. (C) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Automated summary

The molecular dynamics simulation method is widely used to study the mechanical and thermal properties of nanomaterials. However, there is a lack of comprehensive review comparing the thermal and mechanical properties of carbon nanotubes (CNTs), boron nitride nanotubes (BNNTs), and their hybrid structures obtained using this method. This paper reviews the contradicting results on the mechanical and thermal properties of CNTs and BNNTs published in the literature. The study identifies a lack of discussion on the thermal and mechanical properties of BNNTs and the impact of encapsulated hydrogen. The authors hope that future research will address these contradictions and provide important insights for hydrogen storage and fuel cell applications.