Structure factor and direct correlation function of a fluid from finite range simulation data

摘要

We explore a new procedure for extending the simulation results for the radial distribution functiong(r) to distances larger than the basic simulation cell. The method is based on the modified hypernetted chain equation. The bridge function in this equation is initially approximated by results for hard sphere fluids and then subsequently modified to bring the computedg(r) into agreement with the available simulation data. The method appears to be successful for densities up to about 90percnt; of the triplehyphen;point density. Applications to the Lennardhyphen;Jones fluid are presented.