Molecular-dynamics calculation of the thermal conduction in phase change materials of graphene paraffin nanocomposites

By using non-equilibrium molecular dynamics simulation (NEMD), this research investigated the thermal-conductivity's effectiveness of composites constituted with different morphology graphene with phase change materials (PCM). Results showed that, through different orientations of paraffin chains, non-covalently-functionalized graphene surfaces would affect the thermal conductance indirectly through because they dictated the contribution from the high-frequency vibrations as a result of matches in the phonon vibrational and, therefore, suggested that graphene oxide as a superior heat conductor, comparing with single graphene. The mean square displacement (MSD) of the groups with oxidized surface reduced the intrinsic mean free path, and contributed to the change on graphene/paraffin interface as well. The heat capacity (Cv) indicated a remarkable improvement in the effectiveness of heat absorption of composites in the PCM.