PERTURBATION CALCULATION OF THERMODYNAMIC PROPERTIES OF LIQUID BENZENE USING THE 6-CENTER LENNARD-JONES POTENTIAL

The thermodynamic properties and structure of liquid benzene have been studied by means of the nonspherical perturbation theory due to Fischer after modelling it as a fused sphere body with the six centre Lennard-Jones potential. It is shown that the perturbation theory is capable of predicting the liquid density within a few per cent of that obtained from molecular dynamics simulation. Also, the calculated sound velocity as a function of pressure and temperature is in good agreement with the experimental data. However, the theory is found to be less satisfactory for structure prediction which leads to large errors in the predicted configurational internal energy. © 1990 Taylor & Francis Ltd.