MODIFICATION OF THE SOAVE EQUATION OF STATE SUGGESTED BY USING COMPUTER-SIMULATION

A suitable function of the form f(P, v, T) = 0, known as the equation of state. can be used to evaluate many important properties of pure substances and mixtures. At present. no single equation of state exists that is equally suitable for all the properties for any large range of substances. Even for substances with similar physicochemical properties, the equations of state are only valid in some particular range of temperatures and densities. Because the powerful technique of computer simulation yields results that can be considered as ''exact'' for a given model, such simulation data can be used for a comparison with the results of a determined equation of state. In this work, molecular dynamics simulation data for a Lennard-Jones system are compared with the predictions given by the empirical Soave equation of state. The results lead to the proposal of a modification of the Soave equation of state at high densities.