Effects of physical properties estimation on process design: a case study using AspenPlus

Abstract This study focuses on the physical property model parameters estimation in order to accurately simulate separation processes for a given set of components. The non‐random two‐liquid (NRTL) model was chosen and parameters were calculated using different methods: experimental data regression and UNIFAC and COSMO‐SAC (conductor‐like screening model, segment activity coefficient) predictive models. The vapor‐liquid equilibrium (VLE) obtained from these different models was compared and results showed that COSMO‐SAC can be a reliable tool when data or functional groups are missing. Results also showed that the use of UNIFAC to estimate activity coefficients at infinite dilution can, in some cases, leads to inaccurate results and strongly impact process simulation results. Copyright © 2009 Curtin University of Technology and John Wiley & Sons, Ltd.