Molecular dynamics simulation of thermal and phonon transport characteristics of nanocomposite phase change material

Nanomaterials have been widely used to prepare nanocomposite phase change material (NPCM) and enhance its thermal conductivity. However, most of the studies are mainly focused on the thermal transport properties and the microscopic mechanism is still not clear. In this paper, molecular dynamics (MD) method was adopted to study both the thermal and phonon transport behaviors of NPCM (CuO/paraffin) to deeply reveal the influence mechanism of nanomaterials on PCM. The results show that the nanoparticle can enhance PCM thermal conductivity, and the enhancement effect is strengthened with nanoparticle mass fraction and NPCM temperature increasing. After that, phonon density of states was calculated to investigate the phonon scattering phenomenon in NPCM. The results show that the phonon scattering is very small in nanoparticle; then with the distance to nanoparticle surface increasing, the phonon scattering quickly increases; however, there exists a nanolayer around the nanoparticle, where the phonon scattering almost keeps constant. The weaker phonon scattering, the higher thermal transport performance. So, the existence of nanolayer caused by nanoparticle reduces the phonon scattering and promotes the heat transfer, which contributes to the thermal conductivity enhancement of NPCM (C) 2021 Elsevier B.V. All rights reserved.