The influence of molecular dynamics simulation parameters on the accuracy of carbon nanotubes thermal conductivity calculations

Abstract

In the current paper the influence of dynamics simulation parameters on thermal conductivity of (10,10) CNT at room temperature in ballistic regime was investigated. The parameter were values of kinetic energy used to enforce the heat flux and the time step of simulation in NVE ensemble. As a criterion to evaluate the results the Pearson's coefficient and the standard deviation was adopted. To calculate the thermal conductivity the non-equilibrium molecular dynamics technique was implemented in commercially available software for molecular dynamics.