Non-equilibrium Molecular Dynamics for Calculating the Thermal Conductivity of Graphene-Coated Aluminum

Abstract

Non-equilibrium Molecular Dynamics (NEMD) simulations have been created in C++ using Message Passing Interface (MPI) library to calculate the phonon thermal conductivity of bare graphene, aluminum, and graphene-coated aluminum. This study focuses on how graphene can alter the thermal conductivity of graphene-coated aluminum. The effect of length, graphene, and the number of graphene layers are analyzed. Even though electrons are dominant on thermal conductivity of aluminum, the effect of graphene coating can be seen in the results. The results show that the thermal conductivity of aluminum increases by up to 149% by graphene coating. When the number of layers increases to two layers, the thermal conductivity increases by up to 261%. Moreover, the results increase with the length of all models.

Understanding neural network tuned Langevin thermostat effect on predicting thermal conductivity of graphene-coated copper using nonequilibrium molecular dynamics simulations

“…Since graphene also has much greater current density and thermal conductivity values than copper, copper overcomes this issue and provides the characteristics and opportunities to deliver the required thermal management by incorporating graphene. On the other hand, the orientation of graphene in composites significantly alters the thermal properties of graphenemetal materials, bringing different enhancements in nanocomposites [16][17][18][19][20][21]. Further studies are required to investigate the contribution of graphene to the thermal conductivity of graphene-copper nanomaterials.…”