Molecular Dynamics Simulation of Potassium Chloride Melting (II. Constant Volume and Constant Pressure Simulation of Filled System)


Physics, Isfahan University of Technology


We have used a simple ionic potential to simulate the melting of KCI pseudo-infinite crystal. Two MD simulations, one with constant Volume and the other with constant pressure condition are performed. These results are compared with the previous micro-sample simulation results. In the constant volume simulation the melting temperature increase substantially with increasing pressure. A method for constant pressure MD simulation of melting is discussed.