Numerical study on thermal conductivity of nanomaterials - coarse Grained Molecular Dynamics Approach

Abstract

The increasing requirements for heat dissipation in modern microelectronic devices makes it necessary to develop new materials (e.g. thermal interface materials) with high thermal conductivity. Due to excellent thermal and thermo-mechanical properties some nanomaterials, like carbon nanotubes, are increasingly being used to create new thermally conductive composites. The development of such composites requires the good understanding of physical parameters of used materials. There is a consensus that numerical methods can greatly accelerate research on such parameters especially while nanomaterials are studied. In case of nanomaterials the best way to obtain such a physical parameters as thermal conductivity is the molecular dynamics approach. Nevertheless the simulations based on atomic-scale are very time consuming, therefore more and more attention is paid for mesoscale, where the coarse-graining approach reduces amount of particles (the groups of atoms are represented by “quasi atoms” called beads). Coarse-graining procedure reduces the amount of equation which has to be solved during simulation therefore it reduces the time of simulation. In the current paper the Coarse Grained Molecular Dynamics Approach (CGMD) to calculate the thermal conductivity of carbon nanotube is presented. The obtained results are on an acceptable level of confidence and the the acceleration of calculation of thermal conductivity was more than 5 times while the CGMD was used instead the atomic-level molecular dynamics.