Mechanical and thermal properties of carbon and boron nitride nanotubes for hydrogen storage application: A molecular dynamics study

The production and storage of the ultimate clean fuel hydrogen has received tremendous interest recently. Among the suggested hydrogen storage media for on-board applications are carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs). The present research investigated the mechanical and thermal properties of hydrogen encapsulated CNTs, BNNTs, and their hybrid structures using molecular dynamics simulations in conjunction with advanced interatomic potentials. The results suggest distinctly different bonding interactions of hydrogen with carbon, boron, and nitrogen atoms in the host that may, depending on the nanotube composition, adversely impact the mechanical robustness and thermal conductivity with increasing amounts of entrapped hydrogen.