Simulation of heat conduction in nanocomposite using energy-conserving dissipative particle dynamics

We report on the simulation of heat conduction in nanocomposite by using a novel mesoscopic particle method, the energy-conserving dissipative particle dynamics (eDPD) method. The original eDPD method is extended to account for the interfacial thermal resistance occurs at the angstrom-wide interface between materials, and we also investigated the choice of time step in eDPD simulations. For nanocomposite with randomly dispersed nanoparticles, the eDPD simulations predict that the thermal conductivity of matrix material can be enhanced by embedding high thermal conductivity nanoparticles, but the effectiveness of such a strategy diminishes as the interfacial thermal resistance between the nanoparticle and matrix material increases. These results are in quantitative agreement with the classical Maxwell–Garnett model. Further simulations indicate that the enhancement of thermal conductivity can be affected by the alignment of nanoparticles with respect to the temperature gradient, which cannot be predicted by the classical models. These simulation results indicate that eDPD method can be a versatile method for studying thermal transport in heterogeneous materials and complex systems.