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How to Manage Complexity in Phase Equilibria Modeling? Application to the Bunsen Reaction

Hadj-Kali, Mohamed and Gerbaud, Vincent and Lovera, Patrick and Borgard, Jean-Marc and Floquet, Pascal and Joulia, Xavier and Carles, Philippe How to Manage Complexity in Phase Equilibria Modeling? Application to the Bunsen Reaction. (2009) In: 10th International Symposium on Process Systems Engineering - PSE2009, 15-20 août 2009, Brésil .

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Official URL: http://dx.doi.org/10.1016/S1570-7946(09)70276-7


The present work focuses on the thermodynamic modeling of the Bunsen section of the Iodine-Sulfur thermochemical cycle for hydrogen production on the basis of a combination of UNIQUAC activity coefficient and solvation models. The complexity of the material system, two immiscible electrolyte aqueous phases (H2SO4 rich and HIx rich), is managed by defining an equivalent material system able to capture the main physical phenomena. Only the key species involved and their mutual interactions are taken into account, reducing the number of parameters to be estimated from a hundred to only 15. Results show a good agreement with published experimental data, with a better description of the impurities in the HIx phase than in the sulfuric acid phase.

Item Type:Conference or Workshop Item (Paper)
Additional Information:this item was published in the journal Computer Aided Chemical Engineering 27 (C), pp. 333-338, 2009.
Audience (conference):International conference proceedings
Uncontrolled Keywords:
Institution:Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
French research institutions > Commissariat à l'Energie Atomique et aux énergies alternatives - CEA (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Laboratory name:
Laboratoire de Génie Chimique - LGC (Toulouse, France) - Procédés Systèmes Industriels (PSI) - Analyse fonctionnelle des Procédés
Deposited On:02 Jul 2009 14:22

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