Thermal transport in Single Walled Carbon Nanotubes

Precise investigations of TPs through experimental techniques still experiences from size limitations and measurement restrictions. Therefore, numerical techniques (MD simulations) prove to be a best computational tool to compute the TPs of SWCNTs in different configurations (armchair, zigzag and chiral). Thermal conductivity is one of these properties to be explored for SWCNTs through MD simulation varying the temperature and length. Firstly, the parameters that play an important role are ensembles, equilibration time, choice of potential, simulation time and software package (LAMMPS). Secondly, thermal conductivity is calculated by implementing Equilibrium Molecular Dynamics (Green Kubo relation). Thermal conductivity (W/mk) w.r.t length(A) and temperature (k) at different configurations of SWCNT are examined. Temperature ranges from 300k to 800k while length range started from 100A. The results showed that outcomes obtained from a proposed model are in satisfactory agreement with that obtained from earlier known theoretical, numerical and experimental data.