Monte Carlo Simulation of Fluid Krypton

Abstract

The Monte Carlo procedure of Metropolis et al., was used to study the states of the liquid along the saturation line as well as for densities lower and higher than those at saturation. Two different interaction potentials u(R) were applied: MIST of Smith and Thakkar and the standard 6–12 potential. A number of pair radial distribution functions g(R) was generated. The position of the first maximum R_Imax of g(R) along the saturation line shifts towards smaller values on increasing temperature. This has been found also in some diffractometric data reported in the literature and merits further experimental study. Computer-generated values of the configurational energy U^c , heat capacity at constant volume C_v and vapor pressure P are compared with experimental data. In most cases a so-called long-range correction represents an over-correction. The u(R) equations used do not represent adequately properties of the liquid state. The agreement between calculation and experiment improves considerably with increasing temperature and decreasing density, i.e. going towards the gas. Some problems involved in the inclusion of multi-body contributions to u(R) are pointed out.