A new procedure for determining Lennard-Jones interaction parameters

Abstract

Because the connection factors between theoretical and experimental results of thermodynamic quantities are given through the molecular interaction parameters, for chemical engineering applications it is necessary to use exact values of these parameters for a determined molecular interaction model. Because the results of computer simulation may be considered ‘exact’ for a determined intermolecular potential, it makes an excellent tool for investigating this connection. The purpose of the present work is to propose a procedure for determining interaction parameters for fluids by forcing agreement between the values of pressure obtained from empirical Equations of state in phase space regions where we are sure they are most exact and those obtained from computer simulation.