Heat transfer between walls and fluids: MD simulations with vibrating walls

In Molecular dynamics of micro channels a lot of computation time is used to simulate the channel walls whet the wall molecules are explicitly simulated. To save computation time, implicit boundrary conditions such as the Maxwell conditions can be used. With these boundary conditions, heat transder is still a problem. In this work we derive a new boundary condition, based on a vibrating potential wall. The heat transfer properties of the new boundary condition are shown to be comparable to the explicit wall. The computation time needed for the implicit boundary condition is very small compared to the explicit simulation.