The chemical potential of Lennard-Jones associating fluids from osmotic Monte Carlo simulations

Abstract

The chemical potential for a two-component Lennard-Jones fluid with associative interaction between opposite species promoting the formation of dimers is calculated using osmotic Monte Carlo (OMC) canonical ensemble simulations. Grand canonical Monte Carlo simulations also are performed to verify the accuracy of the OMC approach. The data from both methods agree very well for thermodynamic states with different degrees of dimerization. It follows that the OMC is a promising approach for the determination of the thermodynamics of and equilibria between associating and non-associating fluids and associating fluid mixtures.