SSOZ integral equation for polar hard dumbbell fluids

Abstract

We present the solution of the site-site Ornstein-Zernike equation (SSOZ) for polar hard dumbbell fluids with site-site mean spherical-like (MSA) and hypernetted chain-like (HNC) closures. Numerical solution of this matrix equation is performed using Gillan's method with a renormalization to remove divergences arising from the long-range potentials. The results are compared with Monte Carlo results for pure fluids, and the agreement is good. We consider polar/nonpolar hard dumbbell mixtures where both components have the same elongation and study the change of liquid structure and internal energy with composition.