Revision and Extension of the NRTL functional activity coefficient (NRTL-FAC) model using VLE, SLE, and Hex data

The non_randomness two-liquid model has been developed in various versions, including the original NRTL, electrolyte NRTL (e-NRTL), polymer NRTL, and segment-based NRTL (NRTL-SAC). These NRTL-based models are correlative, so that require experimental data to regress the NRTL interaction parameters, which limits their application. To overcome this constraint, the NRTL functional activity coefficient (NRTL-FAC) model was extended based on vapor-liquid equilibrium (VLE), solid-liquid equilibrium (SLE), and excess enthalpy (Hex) data. All of the thermodynamic consistency tests, including the Herington test, Van Ness test, point test, infinite dilution test, EOS test, and endpoint test, were used to assess the quality of the used experimental VLE data. A total number of ۲۲۲ isothermal/isobaric VLE data sets with ۳۲۶۱ data points, ۱۵۱ Hex data sets with ۳۰۶۵ data points, and ۱۶۸ SLE data points were used. In addition, the current study included ۴۱ molecules with four main groups. The NRTL-FAC model performs superior to the UNIFAC-DMD model and also the results are in good agreement with the experimental data.

Keywords:

NRTL-FAC model , Vapor-liquid equilibrium , Solid-liquid equilibrium , Excess enthalpy , Binary interaction parameter , Number of subgroups in the molecules