Equilibration of heat conduction simulation in a very thin film using molecular dynamics

This investigation deals with the equilibration of heat conduction simulation in a very thin film using molecular dynamics. Two parameters, the positional order parameter and the kinetic H‐function, are employed simultaneously to monitor the evolution to the equilibrium. With the different boundary conditions, material parameters, and molecular lattice configurations, the results of the simulation show that the combination of the two parameters can give a consistent prediction to the approach of the equilibrium. At the equilibrium state, the process of heat conduction in a thin film is studied to understand the macroscopic behaviour from the standpoint of molecular dynamic motions. The method used can be applied to solve other microscopic flow and heat transfer problems using molecular dynamic simulation.