Prediction of the thermodynamic properties of associating Lennard-Jones fluids: Theory and simulation

Abstract

Associating Lennard‐Jones (LJ) fluids have been studied at various densities, temperatures, and energies of association by simulation and theory. The association potential is modeled by a highly anisotropic square well. Monte Carlo simulations provide energy, pressure/density information and fraction of monomers. A simple theory is shown to be in good agreement with simulation results. Further, a prediction of the properties of diatomic LJ molecules is made and compared with simulation results.