Thermal and Mechanical Characterization of Carbon Nanomaterials and their Application in Methane Sensing

Abstract

This study investigates the mechanical and thermal characteristics of carbon nanomaterials, specifically graphene and carbon nanotubes (CNTs), using molecular dynamics (MD) simulations. The work also explores the potential of these nanomaterials for methane sensing applications. The motivation for this research arises from the growing need for advanced materials that can replace conventional options like copper, steel, and aluminium in high-performance sectors such as microelectronics, aerospace, and energy systems. newlineAs electronic devices become smaller, the heat generated during their operation increases, which risks damaging their components. To prevent this, effective heat removal is essential for stable and reliable device performance. Choosing the right material for these components is critical; the material must efficiently conduct heat. Carbon nanomaterials like graphene and CNTs offer excellent thermal management due to their high thermal conductivity. But before using these materials for these applications, it is required to check their properties. Structural defects and nano-scale size effects can cause variations in their properties under different operating conditions. This study found that thermal conductivity in graphene and CNTs improves with increases in size or aspect ratio, as larger dimensions reduce phonon boundary scattering. However, thermal conductivity decreases at higher temperatures because of increased phonon phonon scattering. Defects reduce heat conduction by scattering phonons, while controlled doping allows tuning of thermal conductivity nitrogen doping slightly boosts it by about 3 W/mK, whereas boron doping reduces it by a similar amount. These results show that thermal properties of carbon nanomaterials can be engineered by adjusting size, defects, and dopants, enabling their optimization for various heat dissipation applications. In some applications such as flexible electronics and wearable devices, requiring materials that maintain thermal management while offering mechanical.