Thermal Conductivity of Natural Rubber Using Molecular Dynamics Simulation

J Nanosci Nanotechnol. 2015 Apr;15(4):3244-8. doi: 10.1166/jnn.2015.9640.

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, 2Kz/(Kx + Ky), was 2.67.

Publication types

  • Research Support, Non-U.S. Gov't