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Modeling the vapor-liquid equilibrium and association of nitrogen dioxide/dinitrogen tetroxide and its mixtures with carbon dioxide

Belkadi, Abdelkrim and Gerbaud, Vincent and Llovell, Felix and Vega, Lourdes F. Modeling the vapor-liquid equilibrium and association of nitrogen dioxide/dinitrogen tetroxide and its mixtures with carbon dioxide. (2008) Fluid Phase Equilibria, 2 (1-2). 154-163. ISSN 0378-3812

(Document in English)

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Official URL: http://dx.doi.org/10.1016/j.fluid.2008.01.026


We have used in this work the crossover soft-SAFT equation of state to model nitrogen dioxide/dinitrogen tetraoxide (NO2/N2O4), carbon dioxide (CO2) and their mixtures. The prediction of the vapor – liquid equilibrium of this mixture is of utmost importance to correctly assess the NO2 monomer amount that is the oxidizing agent of vegetal macromolecules in the CO2 + NO2 / N2O4 reacting medium under supercritical conditions. The quadrupolar effect was explicitly considered when modeling carbon dioxide, enabling to obtain an excellent description of the vapor-liquid equilibria diagrams. NO2 was modeled as a self associating molecule with a single association site to account for the strong associating character of the NO2 molecule. Again, the vapor-liquid equilibrium of NO2 was correctly modeled. The molecular parameters were tested by accurately predicting the very few available experimental data outside the phase equilibrium. Soft-SAFT was also able to predict the degree of dimerization of NO2 (mimicking the real NO2/N2O4 situation), in good agreement with experimental data. Finally, CO2 and NO2 pure compound parameters were used to predict the vapor – liquid coexistence of the CO2 + NO2 / N2O4 mixture at different temperatures. Experimental pressure – CO2 mass fraction isotherms recently measured were well described using a unique binary parameter, independent of the temperature, proving that the soft-SAFT model is able to capture the non-ideal behavior of the mixture.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at Fluid Phase Equilibria website : http://www.sciencedirect.com/science/journal/03783812
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:Other partners > Consejo Superior de Investigaciones Científicas - CSIC (SPAIN)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Other partners > Universitat Autònoma de Barcelona - UAB (SPAIN)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Laboratory name:
Projet Trans pyrénées CTP 2005
Deposited On:19 Sep 2008 09:59

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