A FAST METHOD OF SOLVING THE HYPERNETTED-CHAIN EQUATION FOR MOLECULAR LENNARD-JONES FLUIDS

A fast and stable procedure for solving hypernetted-chain type integral equations for molecular Lennard-Jones fluids is presented. The method is a hybrid algorithm based on the combination of multidimensional angular integration of the closure relation and a linearization technique devised by Fries and Patey (1985, Molec. Phys., 55, 751). The combination of the two techniques leads to a remarkable reduction in the CPU time required to evaluate the closure relation in these systems, which is usually the most time-consuming task. As an application of the method, phase coexistence curves have been calculated for two-centre Lennard-Jones fluids with and without point dipoles.