THERMODYNAMIC PROPERTIES OF POLARIZABLE STOCKMAYER FLUIDS - PERTURBATION-THEORY AND SIMULATION

Molecular dynamics simulations and perturbation theory calculations ha ve been carried out for polarizable and non-polarizable Stockmayer flu ids. pVT data are given for a polarizable Stockmayer fluid of varying dipolar strength covering the whole fluid region. For non-polarizable dipolar interaction potential models two sets of perturbation scheme c alculations are compared with MD simulation results, to test the relia bility of a perturbation theory over a range of temperature and densit y. With a reliable perturbation scheme Wertheim's renormalization proc edure was applied. The resulting internal energy and pressure are comp ared with simulation results. An improved renormalized perturbation th eory predicts thermodynamic properties in excellent to good agreement with simulation data.