A SYSTEMATIC-APPROACH FOR THE EFFICIENT ESTIMATION OF INTERACTION PARAMETERS IN EQUATIONS OF STATE USING BINARY VLE DATA

A systematic and computationally efficient approach for the estimation of the interaction parameters in equations of state using binary vapo r liquid equilibrium (VLE) data is presented. Initially, the best set of interaction parameters is estimated by implicit least squares. Subs equently, the VLE calculations are performed using these parameters. B ased on the quality of the fit it is decided whether these estimates s uffice or implicit maximum likelihood estimation should be performed t o obtain the statistically best values. Estimation subject to the liqu id phase stability constraint is performed when erroneous phase behavi or is computed. The approach is illustrated with typical examples.