Equilibrium Molecular Dynamics and the Thermal Behavior of Small Systems

Equilibrium molecular dynamics can be used to investigate the heat transport due to conduction in small scale systems. The results from a molecular dynamics simulation can be used to extract the thermal behavior. In this study, an equilibrium molecular dynamics calculation of a model system using three interatomic potentials, a harmonic potential, an anharmonic potential, and the Tersoff interatomic potential, has been conducted. The characteristics of the transport are studied from the kinetic energies in the frequency domain. The power spectral density of the kinetic energy of the three different potentials is compared. This study helps to understand how heat is transported in a small system of atoms.