A MOLECULAR-DYNAMICS STUDY OF PREFREEZING HARD-SPHERES AT A SMOOTH HARD-WALL

Presented is work demonstrating for the first time prefreezing phenone ma for a crystal-fluid simulation. A molecular dynamics simulation was undertaken using a two-phase crystal-fluid system of hard spheres in contact with a smooth hard wall. The walls bound the system in one dim ension and their positions are allowed to fluctuate in order to mainta in a constant normal pressure. Periodic boundary conditions are used i n the other two dimensions. The simulation box dimensions, adsorption, and density profiles were monitored for various pressures and the res ults are reported herein. The adsorption was found to diverge as the s ystem neared the coexistence pressure. Crystal layers were found to fo rm at pressures well below that needed to form crystal in a bulk syste m.