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.