Non-equilibrium molecular dynamics simulation of heat transfer in carbon nanotubes - verification and model validation

Abstract

Currently there is a lot of ongoing research towards estimation the thermal conductivity of carbon nanotubes (CNT). In the current paper thermal conductivity of SWNT were studied by using non-equilibrium molecular dynamics (NEMD) simulations (implemented in Materials Studio software, Accelerys Inc.). The NEMD technique is a direct approach which includes the computation of heat transport coefficients from flux-force relations, analogous to the macroscopic definition in irreversible thermodynamics. Simulations in nano- and atomic-scale can cause problems with model validation and with algorithm verification. The novel approach based on simulation of known material such as silicon were applied. The current paper focuses on the obtained results of model validation and verification of simulation algorithm.