Prediction of phase equilibria for binary mixtures by molecular modeling

Two new procedures based on quantum/COSMO calculations and on molecular mechanics/dynamics simulations, respectively, for estimating the PHSCT EOS parameters and to predict VLE behavior for binary mixtures are presented. The quality of the predictions achieved with both methods, in conjunction with the confined computational time aspects involved, can be considered satisfactory so that these strategies can be judged as promising routes toward an on-line coupling between molecular and process simulation.