Boundaries_LL_NRTL: Graphical User Interface (GUI) for the Characterization of the NRTL Model: Binary Spinodal Surfaces (in the tau(i,j)-tau(j,i)-xi space), LLE Maps, and Miscibility Boundaries

Abstract

In a similar way to previous MatLab Graphical User Interfaces (GUI) developed to systematically check the consistency of LLE or VLE data correlation results, GMcal_TieLinesLL [http://rua.ua.es/dspace/handle/10045/51725] or GMcal_TieLinesVL [https://rua.ua.es/dspace/handle/10045/122857] respectively, this Graphical User Interface (Boundaries_LL_NRTL) has been developed as a friendly tool for the analysis of the NRTL model, and it is directly related with the paper: “What does the NRTL model look like? Determination of boundaries for different fluid phase equilibrium regions” (AIChE Journal 2022, e17805. DOI: https://dx.doi.org/10.1002/aic.17805). This GUI allows the direct visualization and calculation of 3D representations and 2D projections of binary spinodal surfaces, LLE maps and miscibility boundaries of the NRTL model for different values of the non-randomness parameter (alphaij) between 0 and 0.95. The analysis of all these figures allows researchers involved in the correlation of experimental liquid-liquid equilibrium data, to establish relations between the typology of the system under study (regarding the behavior of all the binary subsystems) and the values of the NRTL binary interaction parameters consistent with that typology. 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). * 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).