Second-order integral equations for Lennard-Jones associating fluids

Abstract

In this work we use the second-order Percus–Yevick theory to investigate the structure of bulk associating Lennard-Jones fluids. The associative potential is modelled by a Gaussian-type function. The method of calculation of the pair distribution functions is based on the approach of Attard, developed for simple fluids. The calculations are carried out for four systems with different association energies and at different temperatures. The results of theoretical predictions are compared with Monte Carlo simulations. A comparison shows that the proposed method leads to reasonable agreement with pseudo-experimental data. The bridge functions for all considered systems are also determined.