What does the NRTL model look like? Determination of boundaries for different fluid phase equilibrium regions (Boundaries_LL_NRTL GUI)

03/20/2024: Thanks a lot for all the interest shown. This paper has been one of the most downloaded* during its first 12 months of publication in AIChE Journal (*Among work published in an issue between 1 January 2022 – 31 December 2022).

06/28/2022: A new research paper has been published regarding the possibilities and limitations of the nonrandom two-liquids (NRTL) model for reproducing different kinds of fluid phase equilibria (AIChE Journal. 2022, 68(10), e17805. DOI: 10.1002/aic.17805).

This paper references 3 graphical user interfaces (GUIs), publicly available online, to help researchers that have to deal with experimental LL and LV data correlation (using the NRTL, UNIQUAC or any alternative model):

1. GMcal_TieLinesLL: Graphical User Interface (GUI) for the Topological Analysis of Calculated GM Surfaces and Curves, including Tie-Lines, Hessian Matrix, Spinodal Curve, Critical Point Location, Miscibility Boundaries, etc. for Binary and Ternary LLE Data. Institutional Repository of the University of Alicante (RUA). 2015-2022. Publicly available at: http://hdl.handle.net/10045/51725.

2. GMcal_TieLinesLV: Graphical User Interface (GUI) for the Topological Analysis of GM Functions for Binary and Ternary (isobaric or isothermal) Vapor-Liquid Equilibrium (VLE) data (including Tie-Lines, Derivatives, Distillation Boundaries, LL Critical Points Location, etc.). Institutional Repository of the University of Alicante (RUA). 2022. Publicly available at: http://hdl.handle.net/10045/122857.

3. Boundaries_LL_NRTL: Graphical User Interface (GUI) for the Characterization of the NRTL Model: Binary Spinodal Surfaces (in the ti,j-tj,i-xi space), LLE Maps and Miscibility Boundaries. Institutional Repository of the University of Alicante (RUA). 2022. Publicly available at: http://hdl.handle.net/10045/121471.

Related references:

*Should we trust all the published LLE correlation parameters in phase equilibria? Necessity of their Assessment Prior to Publication. Fluid Phase Equilibria. 2017, 433, 243-252 (http://dx.doi.org/10.1016/j.fluid.2016.11.009). RUA: http://hdl.handle.net/10045/66521.

*GE Models and Algorithms for Condensed Phase Equilibrium Data Regression in Ternary Systems: Limitations and Proposals. The Open Thermodynamics Journal. 2011, 5, (Suppl 1-M5) 48-62 (http://dx.doi.org/10.2174/1874396X01105010048).

* Checking Liquid-Liquid Critical Point Conditions and their Application in Ternary Systems. Industrial & Engineering Chemistry Research. 2012, 51(13), 5098-5102 (http://dx.doi.org/10.1021/ie202793r).

*LLE data correlation using NRTL model for different types of binary systems: UCST, LCST and closed miscibility loops. Industrial & Engineering Chemistry Research. 2020, 59(17), 8469-8479 (https://doi.org/10.1021/acs.iecr.0c00141).

* Procedure for the correlation of normal appearance VLE data, where the classical models dramatically fail with no apparent reason. Fluid Phase Equilibria. 2019, 493, 88-101. DOI: https://doi.org/10.1016/j.fluid.2019.04.001.

* The unavoidable necessity of considering temperature dependence of the liquid Gibbs energy of mixing for certain VLE data correlations. Fluid Phase Equilibria. 2018, 473, 17-31. DOI: https://doi.org/10.1016/j.fluid.2018.05.025.

* Approximate Calculation of Distillation Boundaries for Ternary Azeotropic Systems. Ind. Eng. Chem. Res. 2011, 50 (12), 7462-7466. DOI: http://dx.doi.org/10.1021/ie101873.

* Numerical Determination of Distillation Boundaries for Multicomponent Homogeneous and Heterogeneous Azeotropic Systems. Computer Aided Chemical Engineering. 2010, 28(C), 643-648. DOI: http://dx.doi.org/10.1016/S1570-7946(10)28108-7.

* Procedure to Qualitatively Represent Residue Curve Maps and Analyze the Possible Existence of Distillation Boundaries. RUA, 2023: http://hdl.handle.net/10045/131058.

* Liquid-Liquid Equilibrium Data Correlation: Predicting A Robust and Consistent Set of Initial NRTL Parameters. RUA, 2023: http://hdl.handle.net/10045/134753.

* ParamIni_LL_NRTL: Graphical User Interface (GUI) for the Selection of NRTL Initial Parameters for the Correlation of Ternary Liquid-Liquid Equilibrium Data (Type I, II, III and 0 (LL island), i.e. with 1, 2, 3 or 0 binary pairs partially miscible). RUA, 2023: http://hdl.handle.net/10045/130017.

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