A Monte Carlo study of dipolar hard spheres The pair distribution function and the dielectric constant

Abstract

This paper is a systematic investigation of the effects of boundary conditions upon Monte Carlo calculations for dipolar fluids. Results are reported for the minimum image (MI), spherical cut-off (SC) and uniform reaction field methods. All three approximations are shown to give different pair distribution functions, g(12), and none yields the infinite system result. It is concluded that theories giving g(12) for an infinite system should not be evaluated by direct comparison with Monte Carlo results. Two alternative methods by which meaningful comparisons can be made are described in the text. The dependence of the thermodynamic properties upon boundary conditions is important only at large values of the dipole moment. For small to moderate dipoles both MI and SC are found to give reasonable estimates of the dielectric constant.