Graphical User Interface (GUI) for the analysis of Gibbs Energy surfaces, including LL tie-lines and Hessian matrix

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Title: Graphical User Interface (GUI) for the analysis of Gibbs Energy surfaces, including LL tie-lines and Hessian matrix
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
Keywords: Equilibrium calculation | Phase Equilibrium | NRTL | Gibbs | Hessian | Tie Line | Liquid-liquid | Thermodynamic
Knowledge Area: Ingeneriería Química
Date Created: 13-Nov-2015
Issue Date: 27-Nov-2015
Abstract: TOPOLOGICAL ANALYSIS OF THE GM FUNCTION IN LIQUID-LIQUID EQUILIBRIUM CORRELATION DATA FOR TERNARY AND BINARY SYSTEMS (version 2.0). 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). The version 2.0 of this friendly tool also allows the analysis of the Hessian Matrix and Plait Point location for LLE ternary systems (using additionally delta and delta* matrix determinants) and the analysis of LLE binary systems at different temperatures, including the location, if there exits, of the Critical Solution Temperature (UCST, LCST or Closed Misciblity Loops). | 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: Universidad de Alicante
URI: http://hdl.handle.net/10045/51725
Language: eng
Type: software
Rights: Attribution-NonCommercial-NoDerivatives 4.0 International License. Only for teaching/research and academic uses.
Peer Review: no
Appears in Collections:INV - CONCEPT - Recursos Audiovisuales y Multimedia
Docencia - Ingeniería y Arquitectura - Recursos Educativos
Docencia - Ciencias - Recursos Educativos

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File Description SizeFormat 
GMcal_TieLinesLL_RUA.zipGM topology Gui and instructions12,51 MBZIP archiveOpen
ThumbnailThermodynamic_Introduction_GM_Topology_RUA.pdfThermodynamic review (GM Topology)8,7 MBAdobe PDFOpen Preview
ThumbnailUser_Instructions_GUI_GM_TOPOLOGY_RUA.pdfUser instructions3,86 MBAdobe PDFOpen Preview


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