Evaluation of bridge-function diagrams via Mayer-sampling Monte Carlo simulation.
We report coefficients of the h-bond expansion of the bridge function of the hard-sphere system up to order rho(4) (where rho is the density in units of the hard-sphere diameter), which in the highest-order term includes 88 cluster diagrams with bonds representing the total correlation function h(r). Calculations are performed using the recently introduced Mayer-sampling method for evaluation of cluster integrals, and an iterative scheme is applied in which the h(r) used in the cluster integrals is determined by solution of the Ornstein-Zernike equation with a closure given by the calculated clusters. Calculations are performed for reduced densities from 0.1 to 0.9 in increments of 0.1. Comparison with molecular simulation data shows that the convergence is very slow for the density expansion of the bridge function calculated this way.
Kwak
Sang Kyu
SK
Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, NY 14260-4200, USA.
Kofke
David A
DA