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Calculation of solid−liquid−gas equilibrium for binary systems containing CO2 / Jindui Hong in Industrial & engineering chemistry research, Vol. 48 N° 9 (Mai 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 9 (Mai 2009) . - pp. 4579–4586 Titre : Calculation of solid−liquid−gas equilibrium for binary systems containing CO2 Type de document : texte imprimé Auteurs : Jindui Hong, Auteur ; Hui Chen, Auteur ; Jun Li, Auteur Année de publication : 2009 Article en page(s) : pp. 4579–4586 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Solid−liquid−gas  equilibrium  Pure-solid  vapor  pressure  Pure-liquid  vapor  pressure  Semipredictive  model  GE  modelsPeng−Robinson  EoS Résumé : Two equations typically used for the pure-solid fugacity proved to be identical by selecting an appropriate relation for the pure-solid vapor pressure and the pure-liquid vapor pressure. On the basis of the pure-solid fugacity, a semipredictive model using solubility data (SMS) and a calculation model combining with GE models (CMG) were developed to calculate the solid−liquid−gas (SLG) coexistence lines of pure substances in the presence of CO2. For the SMS model, the Peng−Robinson equation of state (PR-EoS) with the van der Waals one-fluid mixing rule is used to correlate the solute solubility in CO2 to obtain the interaction parameter k12, which is further employed to predict the SLG coexistence lines by two methods: one adopts the fugacity coefficient of the solute in the liquid phase by an equation of state calculation (SMS-φ); the other uses the activity coefficient of the solute in the liquid phase calculated from the UNIFAC model (SMS-γ). For the CMG model, the PR-EoS with the linear combination of Vidal and Michelsen (LCVM) mixing rule, the Michelsen modified Huron-Vidal (MHV1) mixing rule, and a modified version (mLCVM) with the re-evaluated parameter λ = 0.18 are used. Results show that the SMS model can provide acceptable calculations of the SLG coexistence lines for most of the investigated systems. The predicted melting temperatures and solute compositions in liquid phase from a constant k12 are slightly better than those from the correlated one, while the predicted solute solubility data in CO2 from a constant k12 are worse than those from the correlated one. The CMG model with the mLCVM mixing rule calculates well the melting temperatures and solute compositions in liquid phase at SLG equilibrium and also gives acceptable calculations of the solute solubilities in supercritical CO2. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie801179a [article] Calculation of solid−liquid−gas equilibrium for binary systems containing CO2 [texte imprimé] / Jindui Hong, Auteur ; Hui Chen, Auteur ; Jun Li, Auteur . - 2009 . - pp. 4579–4586. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 9 (Mai 2009) . - pp. 4579–4586 Mots-clés : Solid−liquid−gas  equilibrium  Pure-solid  vapor  pressure  Pure-liquid  vapor  pressure  Semipredictive  model  GE  modelsPeng−Robinson  EoS Résumé : Two equations typically used for the pure-solid fugacity proved to be identical by selecting an appropriate relation for the pure-solid vapor pressure and the pure-liquid vapor pressure. On the basis of the pure-solid fugacity, a semipredictive model using solubility data (SMS) and a calculation model combining with GE models (CMG) were developed to calculate the solid−liquid−gas (SLG) coexistence lines of pure substances in the presence of CO2. For the SMS model, the Peng−Robinson equation of state (PR-EoS) with the van der Waals one-fluid mixing rule is used to correlate the solute solubility in CO2 to obtain the interaction parameter k12, which is further employed to predict the SLG coexistence lines by two methods: one adopts the fugacity coefficient of the solute in the liquid phase by an equation of state calculation (SMS-φ); the other uses the activity coefficient of the solute in the liquid phase calculated from the UNIFAC model (SMS-γ). For the CMG model, the PR-EoS with the linear combination of Vidal and Michelsen (LCVM) mixing rule, the Michelsen modified Huron-Vidal (MHV1) mixing rule, and a modified version (mLCVM) with the re-evaluated parameter λ = 0.18 are used. Results show that the SMS model can provide acceptable calculations of the SLG coexistence lines for most of the investigated systems. The predicted melting temperatures and solute compositions in liquid phase from a constant k12 are slightly better than those from the correlated one, while the predicted solute solubility data in CO2 from a constant k12 are worse than those from the correlated one. The CMG model with the mLCVM mixing rule calculates well the melting temperatures and solute compositions in liquid phase at SLG equilibrium and also gives acceptable calculations of the solute solubilities in supercritical CO2. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie801179a