Thermal Conductivity of Natural Rubber Using Molecular Dynamics Simulation

Authors:
  • YHYan He
    Yan He
  • LMLian-Xiang Ma
    Lian-Xiang Ma
  • YTYuan-Zheng Tang
    Yuan-Zheng Tang
  • ZWZe-Peng Wang
    Ze-Peng Wang
  • WLWei Li
    Wei Li
  • DKDavid Kukulka
    David Kukulka
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Abstract
Thermal conductivity of natural rubber has been studied by classic molecular dynamics simulations. These simulations are performed on natural rubber models using the adaptive intermolecular reactive empirical bond order (AIREBO) and the Green-Kubo molecular dynamics (MD) simulations. Thermal conductivity results are found to be very sensitive to the time step used in the simulations. For a time step of 0.1 fs, the converged thermal conductivity is 0.35 W/mK. Additionally the anisotropic thermal conductivity of a specially-modeled natural rubber model with straight molecular chains was studied and values of thermal conductivity parallel to the molecular chains was found to be 1.71 W/mK and the anisotropy, 2κz /(κx +κy ), was 2.67.