Methods for improving models for condensed phase equilibrium calculations

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Título: Methods for improving models for condensed phase equilibrium calculations
Autor/es: Marcilla, Antonio | Olaya, Maria del Mar | Serrano Cayuelas, María Dolores | Reyes-Labarta, Juan A.
Grupo/s de investigación o GITE: Procesado y Pirólisis de Polímeros | Cálculo del Equilibrio entre Fases
Centro, Departamento o Servicio: Universidad de Alicante. Departamento de Ingeniería Química
Palabras clave: Phase equilibria | Correlation | NRTL | Local composition models | LLE | LLSE
Área/s de conocimiento: Ingeniería Química
Fecha de creación: 2009
Fecha de publicación: 2010
Editor: Elsevier
Cita bibliográfica: MARCILLA GOMIS, Antonio, et al. “Methods for improving models for condensed phase equilibrium calculations”. Fluid Phase Equilibria. Article in Press (2010). ISSN 0378-3812
Resumen: Local composition models like UNIQUAC, NRTL and the UNIFAC group contribution method are used the world over in the synthesis and design of separation processes, as well as for a large number of other applications of industrial interest. They can qualitatively describe the equilibrium behaviour of systems of different complexities but, sometimes, not with the precision required for the design of separation equipment. Regrettably, this precision is not even achieved for the LLE of many conventional type 1 and some type 2 ternary systems. High deviations in correlation results are not rare, thus showing that more capable and flexible models are needed. The analysis of the topology of the Gibbs energy of mixing function, and therefore the knowledge of the geometrical conditions that this function has to fulfil, is a valuable tool that has allowed avoiding inconsistencies in the use of the existing methods, to ascertain their capabilities and limitations to reproduce complex systems and additionally to suggest new models that improve the flexibility and accuracy needed. In this work, a simple equation based on the NRTL model, that takes into account such topological conditions, is proposed and its capabilities are tested with selected systems.
Patrocinador/es: Vice-presidency of Research (University of Alicante) and Generalitat Valenciana (GV/2007/125).
ISSN: 0378-3812 (Print) | 1879-0224 (Online)
DOI: 10.1016/j.fluid.2009.12.026
Idioma: eng
Tipo: info:eu-repo/semantics/article
Revisión científica: si
Versión del editor:
Aparece en las colecciones:INV - GTP3 - Artículos de Investigación sobre Equilibrio entre Fases
INV - CONCEPT - Artículos de Revistas

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