One advantage of the simulation is that macroscopic properties are achievable by using a small numbers of particles, utilizing by the treatment of boundaries. Boundary condition(192) is a mimic of the presence of an infinite bulk surrounding of the N-particle system in order to avoid surface effects, whilst explicitly treating the simulation cell, replicated through space to produce an infinite periodic system. In Figure 3.4, the volume containing the marked N particles, which enables to interact with all others in this infinite periodic system, is treated as the primitive box of