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Modeling and experimental studies on phase and chemical equilibria in high - pressure methanol synthesis / Joost G. Van Bennekom in Industrial & engineering chemistry research, Vol. 51 N° 38 (Septembre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 38 (Septembre 2012) . - pp. 12233–12243 Titre : Modeling and experimental studies on phase and chemical equilibria in high - pressure methanol synthesis Type de document : texte imprimé Auteurs : Joost G. Van Bennekom, Auteur ; Jozef G.M. Winkelman, Auteur ; Robertus H. Venderbosch, Auteur Année de publication : 2012 Article en page(s) : pp. 12233–12243 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Chemical  equilibria Résumé : A solution method was developed to calculate the simultaneous phase and chemical equilibria in high-pressure methanol synthesis (P = 20 MPa, 463 < T < 553 K). Algorithms were developed that explicitly consider the existence of a condensed phase and include dew point calculations. A modification of the Soave–Redlich–Kwong equation of state was used to correct for nonideal effects. Binary interaction coefficients were derived from literature data on high-pressure binary vapor–liquid equilibria. Predicted equilibrium conversions, with and without formation of a liquid phase, were successfully verified with new experimental results on high-pressure methanol synthesis obtained in a packed bed methanol synthesis reactor. Experimental data coincide very well with model predictions for the equilibrium conversion and gas composition. Remarkably, in some situations the model calculations appeared to predict condensation followed by a disappearing liquid phase (retrograde-like behavior) with increasing extent of the methanol synthesis reactions. Finally, at equilibrium only a gas phase remained present. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie3017362 [article] Modeling and experimental studies on phase and chemical equilibria in high - pressure methanol synthesis [texte imprimé] / Joost G. Van Bennekom, Auteur ; Jozef G.M. Winkelman, Auteur ; Robertus H. Venderbosch, Auteur . - 2012 . - pp. 12233–12243. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 38 (Septembre 2012) . - pp. 12233–12243 Mots-clés : Chemical  equilibria Résumé : A solution method was developed to calculate the simultaneous phase and chemical equilibria in high-pressure methanol synthesis (P = 20 MPa, 463 < T < 553 K). Algorithms were developed that explicitly consider the existence of a condensed phase and include dew point calculations. A modification of the Soave–Redlich–Kwong equation of state was used to correct for nonideal effects. Binary interaction coefficients were derived from literature data on high-pressure binary vapor–liquid equilibria. Predicted equilibrium conversions, with and without formation of a liquid phase, were successfully verified with new experimental results on high-pressure methanol synthesis obtained in a packed bed methanol synthesis reactor. Experimental data coincide very well with model predictions for the equilibrium conversion and gas composition. Remarkably, in some situations the model calculations appeared to predict condensation followed by a disappearing liquid phase (retrograde-like behavior) with increasing extent of the methanol synthesis reactions. Finally, at equilibrium only a gas phase remained present. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie3017362