GE models and algorithms for condensed phase equilibrium data regression in ternary systems: limitations and proposals

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Title: GE models and algorithms for condensed phase equilibrium data regression in ternary systems: limitations and proposals
Authors: Marcilla, Antonio | Reyes-Labarta, Juan A. | Serrano Cayuelas, María Dolores | Olaya, Maria del Mar
Research Group/s: Procesado y Pirólisis de Polímeros
Center, Department or Service: Universidad de Alicante. Departamento de Ingeniería Química
Keywords: Correlation algorithm | LLLE | LLSE | Local composition models | NRTL | Phase equilibria | Simultaneous correlation
Knowledge Area: Ingeniería Química
Date Created: 16-May-2011
Issue Date: 30-Aug-2011
Publisher: Bentham Open
Citation: MARCILLA GOMIS, Antonio, et al. "GE models and algorithms for condensed phase equilibrium data regression in ternary systems: limitations and proposals". The Open Thermodynamics Journal. No. 5, Suppl. 1-M5 (2011). ISSN 1874-396X, pp. 48-62
Abstract: Phase equilibrium data regression is an unavoidable task necessary to obtain the appropriate values for any model to be used in separation equipment design for chemical process simulation and optimization. The accuracy of this process depends on different factors such as the experimental data quality, the selected model and the calculation algorithm. The present paper summarizes the results and conclusions achieved in our research on the capabilities and limitations of the existing GE models and about strategies that can be included in the correlation algorithms to improve the convergence and avoid inconsistencies. The NRTL model has been selected as a representative local composition model. New capabilities of this model, but also several relevant limitations, have been identified and some examples of the application of a modified NRTL equation have been discussed. Furthermore, a regression algorithm has been developed that allows for the advisable simultaneous regression of all the condensed phase equilibrium regions that are present in ternary systems at constant T and P. It includes specific strategies designed to avoid some of the pitfalls frequently found in commercial regression tools for phase equilibrium calculations. Most of the proposed strategies are based on the geometrical interpretation of the lowest common tangent plane equilibrium criterion, which allows an unambiguous comprehension of the behavior of the mixtures. The paper aims to show all the work as a whole in order to reveal the necessary efforts that must be devoted to overcome the difficulties that still exist in the phase equilibrium data regression problem.
Sponsor: Financial support from the Vice-Presidency of Research (University of Alicante) and Generalitat Valenciana (GV/2007/125).
ISSN: 1874-396X
DOI: 10.2174/1874396X01105010048
Language: eng
Type: info:eu-repo/semantics/article
Rights: This is an open access article licensed under the terms of the Creative Commons Attribution Non-Commercial License ( which permits unrestricted, non-commercial use, distribution and reproduction in any medium, provided the work is properly cited.
Peer Review: si
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Appears in Collections:INV - GTP3 - Artículos de Investigación sobre Equilibrio entre Fases
INV - CONCEPT - Artículos de Revistas

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