Monte Carlo simulation of the background correlation function of non-spherical hard body fluids

Publisher Website
Google Scholar
Abstract
A new Monte Carlo technique for the calculation of the function y = g exp (βu) is proposed for hard body systems. The method is especially suitable at low and moderate densities and separations below the contact. The y-function was calculated for hard spheres and hard diatomics. For hard spheres surprisingly small deviations from Grundke-Henderson formula were found. For the diatomics at Ls = 0·6 radial slices at four special orientations were determined. The applicability of the proposed method and of the umbrella sampling technique due to Patey and Torrie are compared.