Graphical User Interfaces (GUIs) for Helping the Thermodynamic Analysis of Phase Equilibrium Data Correlation Results

Resumo

To help students, teachers, and researchers in the correlation of experimental LL and VL equilibrium data (by using any thermodynamic model such as NRTL, UNIQUAC, etc.) and especially in the analysis of the thermodynamic consistency of the obtained results [1,2], different Graphical User Interfaces (GUI) have been developed and updated, in MatLab(R) software, as a friendly tool to show the bases of the different phase equilibrium conditions. Furthermore, the fact that these GUIs have been previously developed, as well as their ease of use, prevents students and researchers from wasting their time programming the code, and they can concentrate on the conceptual analysis of the thermodynamic consistency of the equilibrium between phases, in this case through the analysis of the Gibbs energy function of mixing throughout the composition range. Thus, until now the following four GUIs have been developed, publicly available online in the Institutional Repository of the University of Alicante (RUA, https://rua.ua.es/): 1. GMcal_TieLinesLL [1]: Topological Analysis of Calculated GM Surfaces and Curves, including Tie-Lines, Hessian Matrix, Spinodal Curve, Plait Point Location, Miscibility Boundaries, etc. for Binary and Ternary Liquid-Liquid Equilibrium (LLE) Data. http://hdl.handle.net/10045/51725. 2. GMcal_TieLinesVL [2,3]: Topological Analysis of Experimental and Calculated GM Functions for Binary and Ternary (isobaric or isothermal) Vapor-Liquid Equilibrium (VLE) data (including Tie-Lines, GM Derivatives, Distillation Boundaries, LL Critical Points Location, etc.). http://hdl.handle.net/10045/122857. 3. Boundaries_LL_NRTL [4]: Characterization of the NRTL model: Binary Spinodal Surfaces (in the τi,j-τj,i-xi space), LLE maps and Miscibility Boundaries. http://hdl.handle.net/10045/121471. 4. ParamIni_LL_NRTL [5]: Selection of a consistent set of NRTL initial binary 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). http://hdl.handle.net/10045/130017. So far, the acceptance by not only students but also by teachers, researchers, and related research journals has been very satisfactory, with more than 10.000 visualizations and downloads in total around the world. For this reason, we extended the use of this kind of tool to another topic such as optimal water management including economic and environmental impacts by using the “sustainability profit” [6,7]. References [1] A. Marcilla, J.A. Labarta, M.M Olaya, 2017, Fluid Phase Equilibria. 433, 243-252. [2] A. Marcilla, M.M. Olaya, J.A. Labarta, P. Carbonell-Hermida, Fluid Phase Equilibria. 2019, 493, 88-101. [3] A. Marcilla, M.M. Olaya, J.A. Labarta, Fluid Phase Equilibria. 2018, 473, 17-31. [4] J.A. Labarta, M.M. Olaya, A. Marcilla, 2022, AIChE Journal, 68(10), e17805. [5] J.A. Labarta, J.A. Caballero, A. Marcilla, 2023, Computer Aided Chemical Engineering, 52, 3457-3462. (RUA: http://rua.ua.es/dspace/handle/10045/134753) [6] J.A. Caballero, J.A. Labarta, 2018, RUA: http://hdl.handle.net/10045/81908. [7] A. Carrero-Parreño, J.A. Labarta, R. Salcedo-Díaz, R. Ruiz-Femenia, V.C. Onishi, J.A. Caballero, I.E. Grossmann, Ind. Eng. Chem. Res. 57 (2018) 13131-13143.