The Monte Carlo Simulation of the Micro-structures of Square Well Fluids

In this paper, the canonical ensemble method of Metropolis et al. is applied to the simulations of the micro—structures of pure and binary square well fluids, and coordination numbers, radial distribution functions and compressibility factors are obtained. The coordination number model propsed previously by the authors is tested with coordination number data from the Monte Carlo simulation, and a comparison is made between our model and that from the lattice theory by Lee and Sandier. The results show that the former is more accurate in describing the variation of coordination numbers of square well fluids with the molecular nature and thermodynamic state.