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

A fast and stable procedure for solving hypernetted-chain type integra l equations for molecular Lennard-Jones fluids is presented. The metho d is a hybrid algorithm based on the combination of multidimensional a ngular integration of the closure relation and a linearization techniq ue devised by Fries and Patey (1985, Molec. Phys., 55, 751). The combi nation of the two techniques leads to a remarkable reduction in the CP U time required to evaluate the closure relation in these systems, whi ch is usually the most time-consuming task. As an application of the m ethod, phase coexistence curves have been calculated for two-centre Le nnard-Jones fluids with and without point dipoles.