ABSTRACT
This chapter presents the equilibrium molecular dynamics (EMD) simulation technique to predict thermal transport properties of nanostructured materials. It also presents the equilibrium method, which is now commonly used to determine both the thermal conductivity and the thermal boundary resistance of nanostructured materials. The development of molecular simulations began in the early fifties after the considerable development of computer facilities in the United States during World War II. A few years after the first Monte-Carlo simulation, Alder and Wainwright, introduced in the late 1950s the Molecular Dynamics (MD) method. For conductive materials, EMD is the method of choice as the distribution of phonon mean free paths is significantly less affected than in non-equilibrium situations. The Non-Equilibrium Molecular Dynamics Method (NEMD) method is often the method of choice for studies of nanomaterials while for bulk thermal conductivity particularly of high-conductivity materials, the equilibrium method is typically preferred due to less severe size effects.
