What does the NRTL model look like? Determination of boundaries for different fluid phase equilibrium regions

The adequate correlation of experimental phase equilibrium data by using any thermodynamic model represents a key point for the rigorous design of the chemical processes. However, this data correlation process remains a challenging problem, due to the high nonlinearity of the models used and the con...

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Bibliographic Details
Published in:AIChE journal 2022-10, Vol.68 (10), p.n/a
Main Authors: Labarta, Juan A., Olaya, María M., Marcilla, Antonio F.
Format: Article
Language:English
Subjects:
Boundaries
Chemical reactions
Data correlation
Empirical equations
experimental data correlation
Gibbs energy of mixing
Interaction parameters
LLE
Miscibility
miscibility boundaries
Nonlinear systems
NRTL model
Phase equilibria
Thermodynamic equilibrium
Thermodynamic models
VLE
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Summary:The adequate correlation of experimental phase equilibrium data by using any thermodynamic model represents a key point for the rigorous design of the chemical processes. However, this data correlation process remains a challenging problem, due to the high nonlinearity of the models used and the consequent problems of convergence. The present work analyzes the nonrandom two‐liquids mode (NRTL) model to check the relation between the values of the binary interaction parameters and the corresponding phase equilibria that the NRTL model can or cannot reproduce. Additionally, in the case of the LLE, empirical equations have been established as a function of the nonrandomness parameter, to model the trajectory of the different miscibility boundaries observed. These functions can be used as constraints in the experimental data correlation procedure to reduce the search space and guarantee the consistency of the obtained binary interaction parameters with the experimental behavior of the system under study.
ISSN:0001-1541
1547-5905
DOI:10.1002/aic.17805