THE LENNARD-JONES FLUID REVISITED - NEW THERMODYNAMIC DATA AND NEW EQUATION OF STATE

The Lennard-Jones fluid appeared as a natural benchmark during the wor k on the project aimed at utilizing the rigorous statistical mechanica l results for practical equation of state calculations for real fluids . As already reported, however, the so far available molecular simulat ion data and analytical equations of state were found unsatisfactory f or the purpose. Hence a new highly accurate set of data on pressure (- volume-temperature) and internal energy by the Monte-Carlo and molecul ar dynamics methods and on the chemical potential by Monte Carlo with the new version of the insertion particle method was generated. The da ta has been used to develop and test a new accurate perturbed hard bod y equation of state for the Lennard-Jones fluid. The performance of th e equation of state on pseudoexperimental data is documented and possi ble applications of the equation of state for calculating the thermody namic properties of real fluids are discussed.