Molecular Dynamics Simulations of Nanotube-Polymer Composites for Use as Thermal Interface Material

Thermal management in microelectronics is an important issue due to the projected increase in power dissipation in the electronic devices over the next 5–10 years. We seek a solution to this problem by exploring carbon nanotube-polymer matrix composites for use as thermal interface materials because of the reported high thermal conductivity and other remarkable thermal and mechanical properties of nanotubes. As an intermediate step to finding the composites’ conductivity, it is important to validate the use carbon nanotubes by calculating its diffusivity and conductivity first. This would facilitate later the estimating of important design parameters for thermal interface materials such as thermal diffusivity and conductivity. As polymer molecules are on the same size scale as nanotubes and the interaction at the polymer/nanotube interface is highly dependent on the molecular structure and bonding, Molecular Dynamic (MD) simulation is used to estimate the nano-scale properties. In this paper, until cell model consisting of a carbon nanotube was used and the diffusivity was measured. These findings would have implications in improving the thermal management efficiency and consequently improve the performance and reliability of future microelectronic devices.