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

This investigation deals with the equilibration of heat conduction simulati on in a very thin film using molecular dynamics. Two parameters, the positi onal order parameter and the kinetic H-function, are employed simultaneousl y 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 c an 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 d ynamic motions. The method used can be applied to solve other microscopic f low and heat transfer problems using molecular dynamic simulation.