Abstract:
Carbon Nanotubes (CNTs) are extremely versatile and robust with their high electrical
and thermal conductivity and mechanical strengths. They might be metallic and/or
semiconducting depending on their chirality. This study focuses mainly on thermal properties of
Single Walled Carbon Nanotubes (SWCNTs), which can be characterized by the shape of their
edges, armchair, zigzag or chiral type.
Thermal conductivity and heat flux autocorrelation function are obtained using Green-
Kubo formalism. The formalism is a statistical and computational solution of phonon transport
equation. The Nose Hoover thermostat and the Tersoff potential are incorporated in the
simulator.
Three open source codes have been used in this investigation. These include: Visual
Molecular Dynamics (VMD), Large-scale Atomic/Molecular Massively Parallel Simulator
(LAMMPS), and Dynamical matrix code. The numerical computation for the thermal
conductivity is based on equilibrium molecular dynamics (EMD) technique. Ball State Beowulf
Cluster and Wolfram Mathematica serves as a platform on which all results are obtained.
