Mixture Prediction


The gE models NRTL, Wilson and UNIQUAC, the predictive methods UNIFAC, mod. UNIFAC, PSRK, VTPR, COSMO-SAC, and COSMO-RS(Ol)  as well as calculation via various process simulators and equations of state are provided to estimate data and binary parameters. (includes s-profiles for 25 components and GC2GE).

The Add-On integrates data prediction into

  • many of the different query result dialogs for DDB mixture data
  • the simultaneous mixture data regression tool Regression Mix
  • process synthesis tools
  • ...

For all models, the most recent published parameters are included. Nevertheless it is advisable to join the UNIFAC Consortium to gain access to the largely extended UNIFAC, mod. UNIFAC, PSRK and VTPR parameters that are only available to Consortium members.

The UNIFAC consortium delivers the required customization files to upgrade the methods in the  Mixture Prediction Add-On, in Aspen PlusChemcadPro/II (Sim4ME), ProSimPlus and Simulis Thermodynamics.

Using the Mixture Prediction Add-On, data sets of different type can also be predicted instead of loaded from the data bank. In the query result dialog of the DDB, several or all datasets can be selected and the data can be compared to the results of the predictive methods for verification.



Scientific Papers

2015 Group Contribution Methods for Phase Equilibrium Calculations Gmehling J., Constantinescu D., Schmid B.  Journal Annu Rev Chem Biomol Eng. 6, 267-92 (2015).
2009    Recommended NRTL Model Parameters by Simultaneous Correlation of VLE, Infinite Dilution Activity Coefficients and Excess Enthalpy Data    Tochigi K., Rarey J., Gmehling J.    Journal    J.Chem.Eng.Japan, 42, 6, 376 380 (2009)