GMcal_TieLinesLL: Graphical User Interface (GUI) for the Topological Analysis of Calculated GM Surfaces and Curves, including Tie-Lines, Hessian Matrix, Spinodal Curve, Plait Point Location, etc. for Binary and Ternary Liquid -Liquid Equilibrium (LLE) Data

Abstract

TOPOLOGICAL ANALYSIS OF THE GM FUNCTION IN LIQUID-LIQUID EQUILIBRIUM CORRELATION DATA FOR TERNARY AND BINARY SYSTEMS (version 2.2). A single and very easy-to-use Graphical User Interface (GMcal_TieLinesLL) based on the topological information contained in the Gibbs energy of mixing function has been developed in MatLab, as a friendly tool to check the coherency of the parameters obtained in a correlation procedure of binary and ternary LLE data. Thus, the analysis of the GM/RT surface, the GM/RT for the binaries, and the GM/RT in planes containing the tie lines should be necessary to validate the obtained parameters for the different models for correlating phase equilibrium data. NRTL and UNIQUAC models are the ones that can initially be used (by defect) to calculate the GExcess. However, any other alternative model could be easily implemented (see user instructions pdf file). Version 2.2 of this friendly tool also allows, on the one hand, the analysis of the Hessian matrix determinant, the Spinodal curve, and the Plait Point location for LLE ternary systems, using additionally the delta and delta* matrix determinants, which have to be also equal to zero, the analysis of LLE binary systems at different temperatures, including the location, if there exits, of the Critical Solution Temperature (UCST, LCST or Closed Miscibility Loops), and also the miscibility boundaries (for alpha(ij) values different from 0.2). 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). *GMcal_TieLinesVL: Graphical User Interface (GUI) for the Topological Analysis of Experimental and Calculated GM Functions for Binary and Ternary (isobaric or isothermal) Vapor-Liquid Equilibrium (VLE) Data (including Tie-Lines, Derivatives, Distillation Boundaries, etc.). RUA 2022. http://hdl.handle.net/10045/122857. * 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. RUA 2022 (http://hdl.handle.net/10045/121471). * What does the NRTL model look like? Determination of boundaries for different fluid phase equilibrium regions. AIChE Journal. 2022, e17805 (https://dx.doi.org/10.1002/aic.17805).