Structure and thermodynamics of heteronuclear two-centre Lennard-Jones fluids from Monte Carlo simulation and a reference hypernetted chain equation

Abstract

We have performed extensive Monte Carlo (MC) simulations to evaluate structural and thermodynamic properties of heteronuclear two-centre Lennard-Jones fluids. Computations have been carried out for two uncharged molecular models which roughly describe liquid HCl and HBr. These simulations are used as test benchmarks for a reference hypernetted chain approximation (RHNC-VM), which is the natural extension to heteronuclear fluids of a previously developed approach fairly successful in the context of homonuclear diatomic fluids. The proposed theoretical approach leads to results in good agreement with MC simulation.