A Molecular Dynamics-Continuum Coupled Model for Heat Transfer in Composite Materials

The heat transfer problem in composite materials containing nanoscale interfaces is investigated. A molecular dynamics-continuum coupled model is developed to study heat transport from the macro- to the microscales. The model includes four major steps: (1) A reverse nonequilibrium molecular dynamics (RNEMD) method is used to calculate some physical parameters such as the thermal conductivities on the interface. (2) The homogenization method is applied to compute the homogenized thermal conductivities of composite materials. (3) The temperature field in the global structure of composite materials is computed with the multiscale asymptotic method for the macroscopic heat transfer equation. (4) A molecular dynamics-continuum coupled model is developed to reevaluate the temperature field of composite materials, in particular, the local temperature field near the interface. Numerical results in one-, two-, and three-dimensional structures of composite materials including the nanoscale interface are given. Good agreement is achieved between the numerical results of the proposed coupled algorithm and those of the full molecular dynamics simulation, demonstrating the accuracy of the present method and its potential applications in thermal engineering of composite materials.