Boundaries_LL_NRTL: Graphical User Interface (GUI) for the characterization of the NRTL Model: Binary Spinodal Surfaces, LLE Maps and Miscibility Boundaries

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Title: Boundaries_LL_NRTL: Graphical User Interface (GUI) for the characterization of the NRTL Model: Binary Spinodal Surfaces, LLE Maps and Miscibility Boundaries
Authors: Labarta, Juan A. | Olaya, Maria del Mar | Marcilla, Antonio
Research Group/s: Computer Optimization of Chemical Engineering Processes and Technologies (CONCEPT)
Center, Department or Service: Universidad de Alicante. Departamento de Ingeniería Química | Universidad de Alicante. Instituto Universitario de Ingeniería de los Procesos Químicos
Keywords: Liquid-Liquid Equilibrium | Phase Equilibria Calculation | Gibbs Energy of Mixing | NRTL | Spinodal Curve | Hessian Matrix | Correlation Data | Binary and Ternary Systems | Tie Line | Thermodynamic Models | Equilibrium Maps | Miscibility Boundaries
Knowledge Area: Ingeniería Química
Date Created: 14-Aug-2021
Issue Date: 3-Feb-2022
Abstract: In a similar way to the previous Graphical User Interface (GUI) developed to systematically check the consistency of LLE data correlation results, GMcal_TieLinesLL v.2.2 [http://rua.ua.es/dspace/handle/10045/51725], this second 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 equilibrium regions” (2022, in revision). 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 (αij) between 0 and 0.95. The analysis of all these figures allows to reserchers involved in the correlation of experimental liquid-liquid equilibrium data, to establish relations between the tipology of the system under sutdy (regarding the behaviour of all the binary subsystems) and the values of the NRTL binary interaction parameters consistent with that tipology. Related references: Marcilla, A.; Reyes-Labarta, J.A.; Olaya, M.M. 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). Marcilla, A.; Reyes-Labarta, J.A.; Serrano M.D.; Olaya, M.M. 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). Marcilla, A.; Serrano, M.D.; Reyes-Labarta. J.A.; Olaya, M.M. 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). Olaya, M.M.; Carbonell-Hermida, P.; Trives, M.; Labarta, J.A.; Marcilla, A. 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).
Sponsor: University of Alicante
URI: http://hdl.handle.net/10045/121471
Language: eng
Type: software
Rights: Solo uso docente/investigación. No comercial / Only for teaching/research uses. Not commercial use.
Peer Review: no
Appears in Collections:INV - CONCEPT - Recursos Audiovisuales y Multimedia

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ThumbnailIntroduction_NRTL_Miscibility_Boundaries_Instructions.pdfIntroduction and instructions1,2 MBAdobe PDFOpen Preview
Boundaries_LL_NRTL.zipSoftware (GUI)24,03 MBZIP archiveOpen


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