Structure and thermodynamics of a 2D Lennard-Jones hexagonal fluid

The thermodynamic and structural properties of the 2D hexagonal soft-sites fluid are examined by integral equation theory benchmarked against extensive Monte Carlo simulations. Hexamers are built of six equal Lennard-Jones segments. Site-site integral equation theory is used to compute site–site correlation functions, excess internal energies and isotherms over a wide range of conditions and compared with results obtained from Monte Carlo simulations. Various approaches for computing the pressure are discussed as well. Satisfactory qualitative agreement between theory and simulations is found with details depending on the applied closure relation.