Chemical potential of model benzene fluids using expanded ensemble Monte Carlo simulations

Chemical potential for model benzene fluid at liquid densities is calculated using the expanded ensemble method, modified to permit continuous sampling in λ-space. The density is varied from 0.2 g/cm3 to 0.9 g/cm3. Three different temperatures (T=300 K, 400 K, and 600 K) are considered to provide data below and above the critical temperature (Tc=562.16 K). Two different potential models, the Evans-Watts model and the Claessens’ model, are considered, both of which are rigid hexagonal models with six sites interacting by a Lennard-Jones potential. Despite its simplicity, we found that the results obtained using Claessens’ model are in very good agreement with experimental data.