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5.1 INTRODUCTION Typically, a molecular system simulation is carried out with anywhere from 10 to 100,000 molecules. Larger systems are generally prohibited due to memory requirements, and (more importantly) speed considerations. Force calculations increase with number of particles. However, because we are using a very small number of particles and trying to determine macroscopic properties one must be very careful that the results are not system size-independent. Unless the actual system being studied is very small (a droplet, microstructure etc) a simulation box with 1000 molecules will have a disproportionate number (nearly half) of molecules at the “surface”. This would completely skew the behaviour of the system. In order to get around this problem, we employ a trick called periodic boundary conditions. In this model, one chooses a small part of the full system to simulate and then makes the assumption that the rest of the system can be modelled as an infinite series of copies of the central box. This consideration of periodicity makes the simulation of condensed phase systems applicable. 5.2 PERIODIC BOUNDARY CONDITIONS In the periodic boundary condition approximation, an infinite system is constructed as a periodically repeated array of the finite system that is being studied. A schematic diagram of a two-dimensional system is shown in Figure 5-1, each replica containing the same number of molecules in the same configuration (positions and orientations). Thus when a molecule moves through a boundary and so out of the sample it is automatically replaced by a molecule moving into the sample through the opposite face of the box. 71PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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