Documents disponibles écrits par cet auteur

Correlation and prediction of phase behavior of organic compounds in ionic liquids using the nonrandom two-liquid segment activity coefficient model / Chau-Chyun Chen in Industrial & engineering chemistry research, Vol. 47 N°18 (Septembre 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 N°18 (Septembre 2008) . - p. 7081–7093 Titre : Correlation and prediction of phase behavior of organic compounds in ionic liquids using the nonrandom two-liquid segment activity coefficient model Type de document : texte imprimé Auteurs : Chau-Chyun Chen, Auteur ; Luke D. Simoni, Auteur ; Joan F. Brennecke, Auteur Année de publication : 2008 Article en page(s) : p. 7081–7093 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Ionic  liquids  NRTL-SAC  model Résumé : Room-temperature ionic liquids have shown great potential as media for reactions and separations. Information on how organic compounds interact with these ionic liquids is crucial in assessing their usefulness. Here, the nonrandom two-liquid segment activity coefficient (NRTL-SAC) model is used first to correlate values of infinite-dilution activity coefficients for organic compounds in ionic liquids and then to predict the phase behavior of various mixtures involving these ionic liquids. NRTL-SAC provides a robust, qualitative predictive model based on four molecular descriptors that are designed to capture molecular surface interaction characteristics: hydrophobicity, hydrophilicity, polarity, and solvation strength. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800048d [article] Correlation and prediction of phase behavior of organic compounds in ionic liquids using the nonrandom two-liquid segment activity coefficient model [texte imprimé] / Chau-Chyun Chen, Auteur ; Luke D. Simoni, Auteur ; Joan F. Brennecke, Auteur . - 2008 . - p. 7081–7093. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 N°18 (Septembre 2008) . - p. 7081–7093 Mots-clés : Ionic  liquids  NRTL-SAC  model Résumé : Room-temperature ionic liquids have shown great potential as media for reactions and separations. Information on how organic compounds interact with these ionic liquids is crucial in assessing their usefulness. Here, the nonrandom two-liquid segment activity coefficient (NRTL-SAC) model is used first to correlate values of infinite-dilution activity coefficients for organic compounds in ionic liquids and then to predict the phase behavior of various mixtures involving these ionic liquids. NRTL-SAC provides a robust, qualitative predictive model based on four molecular descriptors that are designed to capture molecular surface interaction characteristics: hydrophobicity, hydrophilicity, polarity, and solvation strength. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800048d

Fragment-based approach for estimating thermophysical properties of fats and vegetable oils for modeling biodiesel production processes / Ramanathan, Sundaram in Industrial & engineering chemistry research, Vol. 49 N° 2 (Janvier 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 2 (Janvier 2010) . - pp 876–886 Titre : Fragment-based approach for estimating thermophysical properties of fats and vegetable oils for modeling biodiesel production processes Type de document : texte imprimé Auteurs : Ramanathan, Sundaram, Auteur ; Chau-Chyun Chen, Auteur Année de publication : 2010 Article en page(s) : pp 876–886 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Estimating  thermophysical  Vegetable  Oils  Biodiesel  production. Résumé : A fragment-based methodology for estimating the thermophysical properties of triglycerides is presented. In contrast to the commonly practiced functional group estimation approach, the proposed methodology adopts a chemical constituent fragment-based approach to estimate the triglyceride pure component properties from fragment composition and parameters of the fragments. The fragment-specific parameters are obtained from regressing against very limited experimental data for triglycerides available in the literature. The methodology further explores the relationships between carbon atom numbers of fatty acid constituent fragments and the values of these fragment-specific parameters. Additionally, the effect of the double bonds on the values of these fragment-specific parameters is investigated. Based on this methodology, we develop the first-ever pure component thermophysical property databank of triglycerides. We show satisfactory predictions on the properties of triglycerides, fats, and oils. We further show the superiority of this methodology over the traditional functional group approach. The methodology, the derived databank, together with the currently available databanks for fatty acids and corresponding esters, enable efficient and reliable thermophysical property calculations in support of process modeling, simulation, design, and optimization of biodiesel production processes. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900513k [article] Fragment-based approach for estimating thermophysical properties of fats and vegetable oils for modeling biodiesel production processes [texte imprimé] / Ramanathan, Sundaram, Auteur ; Chau-Chyun Chen, Auteur . - 2010 . - pp 876–886. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 2 (Janvier 2010) . - pp 876–886 Mots-clés : Estimating  thermophysical  Vegetable  Oils  Biodiesel  production. Résumé : A fragment-based methodology for estimating the thermophysical properties of triglycerides is presented. In contrast to the commonly practiced functional group estimation approach, the proposed methodology adopts a chemical constituent fragment-based approach to estimate the triglyceride pure component properties from fragment composition and parameters of the fragments. The fragment-specific parameters are obtained from regressing against very limited experimental data for triglycerides available in the literature. The methodology further explores the relationships between carbon atom numbers of fatty acid constituent fragments and the values of these fragment-specific parameters. Additionally, the effect of the double bonds on the values of these fragment-specific parameters is investigated. Based on this methodology, we develop the first-ever pure component thermophysical property databank of triglycerides. We show satisfactory predictions on the properties of triglycerides, fats, and oils. We further show the superiority of this methodology over the traditional functional group approach. The methodology, the derived databank, together with the currently available databanks for fatty acids and corresponding esters, enable efficient and reliable thermophysical property calculations in support of process modeling, simulation, design, and optimization of biodiesel production processes. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900513k

Fragment-based approach for estimating thermophysical properties of fats and vegetable oils for modeling biodiesel production processes / Li Zong in Industrial & engineering chemistry research, Vol. 49 N° 6 (Mars 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 6 (Mars 2010) . - pp. 3022–3023 Titre : Fragment-based approach for estimating thermophysical properties of fats and vegetable oils for modeling biodiesel production processes Type de document : texte imprimé Auteurs : Li Zong, Auteur ; Ramanathan, Sundaram, Auteur ; Chau-Chyun Chen, Auteur Année de publication : 2010 Article en page(s) : pp. 3022–3023 Note générale : Industrial Chemistry Langues : Anglais (eng) Mots-clés : Fragment--Based--Approach--Estimating--Thermophysical--  Fats--Vegetable--Oils--Modeling--Biodiesel--Production--Processes ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100160v [article] Fragment-based approach for estimating thermophysical properties of fats and vegetable oils for modeling biodiesel production processes [texte imprimé] / Li Zong, Auteur ; Ramanathan, Sundaram, Auteur ; Chau-Chyun Chen, Auteur . - 2010 . - pp. 3022–3023. Industrial Chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 6 (Mars 2010) . - pp. 3022–3023 Mots-clés : Fragment--Based--Approach--Estimating--Thermophysical--  Fats--Vegetable--Oils--Modeling--Biodiesel--Production--Processes ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100160v

Modeling gas solubilities in the aqueous solution of methyldiethanolamine / Ying Zhang in Industrial & engineering chemistry research, Vol. 50 N° 10 (Mai 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 10 (Mai 2011) . - pp. 6436-6446 Titre : Modeling gas solubilities in the aqueous solution of methyldiethanolamine Type de document : texte imprimé Auteurs : Ying Zhang, Auteur ; Chau-Chyun Chen, Auteur Année de publication : 2011 Article en page(s) : pp. 6436-6446 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Aqueous  solution  Solubility  Modeling Résumé : A thermodynamically consistent model recently developed for representing CO2 solubility in aqueous solutions of methyldiethanolamine is extended to include H2S and lower hydrocarbons. The electrolyte-nonrandom two-liquid (NRTL) activity coefficient model and the PC-SAFT equation of state are used to represent the liquid phase and the vapor phase nonideality, respectively. The Henry's constant of H2S in water is fitted to the total pressure data of the H2S-H2O binary system. The NRTL binary interaction parameters of the solvent-electrolyte binaries are regressed with the VLE data of the H2S-H2O-MDEA ternary system. The differential heat of H2S absorption of the H2S-H2O-MDEA ternary system and the partial pressures of H2S and CO2 of the H2S-CO2-H2O-MDEA quaternary system are predicted and compared favorably to the experimental data. The Henry's constants of light hydrocarbons in water and MDEA are also determined by fitting the total pressure data of the hydrocarbon-H2O binary and the hydrocarbon-H2O-MDEA ternary systems. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=24158941 [article] Modeling gas solubilities in the aqueous solution of methyldiethanolamine [texte imprimé] / Ying Zhang, Auteur ; Chau-Chyun Chen, Auteur . - 2011 . - pp. 6436-6446. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 10 (Mai 2011) . - pp. 6436-6446 Mots-clés : Aqueous  solution  Solubility  Modeling Résumé : A thermodynamically consistent model recently developed for representing CO2 solubility in aqueous solutions of methyldiethanolamine is extended to include H2S and lower hydrocarbons. The electrolyte-nonrandom two-liquid (NRTL) activity coefficient model and the PC-SAFT equation of state are used to represent the liquid phase and the vapor phase nonideality, respectively. The Henry's constant of H2S in water is fitted to the total pressure data of the H2S-H2O binary system. The NRTL binary interaction parameters of the solvent-electrolyte binaries are regressed with the VLE data of the H2S-H2O-MDEA ternary system. The differential heat of H2S absorption of the H2S-H2O-MDEA ternary system and the partial pressures of H2S and CO2 of the H2S-CO2-H2O-MDEA quaternary system are predicted and compared favorably to the experimental data. The Henry's constants of light hydrocarbons in water and MDEA are also determined by fitting the total pressure data of the hydrocarbon-H2O binary and the hydrocarbon-H2O-MDEA ternary systems. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=24158941

Optimal solvent screening for the crystallization of pharmaceutical compounds from multisolvent systems / Ehsan Sheikholeslamzadeh in Industrial & engineering chemistry research, Vol. 51 N° 42 (Octobre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 42 (Octobre 2012) . - pp. 13792-13802 Titre : Optimal solvent screening for the crystallization of pharmaceutical compounds from multisolvent systems Type de document : texte imprimé Auteurs : Ehsan Sheikholeslamzadeh, Auteur ; Chau-Chyun Chen, Auteur ; Sohrab Rohani, Auteur Année de publication : 2012 Article en page(s) : pp. 13792-13802 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Crystallization Résumé : In this study, an effort has been made to predict the solid―liquid equilibrium (SLE) behavior of different solids (pharmaceuticals) in many common solvents and their mixtures. A modified optimization of a recent thermodynamic model, the NRTL―SAC model, was used in all stages of calculation (VLE, LLE, and SLE predictions). The batch cooling-antisolvent crystallization process was simulated for seven model molecules from the initial temperature to the final temperature and for the volume fraction of each solvent. The feasible region of temperature for each crystallization case was calculated based on the bubble-point temperature of the solvent mixture and the melting point of the model molecules. The NRTL-SAC model was used in conjunction with the optimization procedure to test the complete miscibility of solvents during each part of crystallization. After estimating the optimum solvent mixture (combination) for a specific model molecule, the results for single, binary, and ternary solvent mixtures were compared. The results obtained from the binary and ternary combinations were similar in terms of crystallization yields per mass of solvent mixture and far superior to those obtained with single solvents. The proposed algorithm demonstrates flexibility, simplicity, and accuracy in predicting the phase behavior and eventual optimal solvent screening for the crystallization of pharmaceutical components. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26508203 [article] Optimal solvent screening for the crystallization of pharmaceutical compounds from multisolvent systems [texte imprimé] / Ehsan Sheikholeslamzadeh, Auteur ; Chau-Chyun Chen, Auteur ; Sohrab Rohani, Auteur . - 2012 . - pp. 13792-13802. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 42 (Octobre 2012) . - pp. 13792-13802 Mots-clés : Crystallization Résumé : In this study, an effort has been made to predict the solid―liquid equilibrium (SLE) behavior of different solids (pharmaceuticals) in many common solvents and their mixtures. A modified optimization of a recent thermodynamic model, the NRTL―SAC model, was used in all stages of calculation (VLE, LLE, and SLE predictions). The batch cooling-antisolvent crystallization process was simulated for seven model molecules from the initial temperature to the final temperature and for the volume fraction of each solvent. The feasible region of temperature for each crystallization case was calculated based on the bubble-point temperature of the solvent mixture and the melting point of the model molecules. The NRTL-SAC model was used in conjunction with the optimization procedure to test the complete miscibility of solvents during each part of crystallization. After estimating the optimum solvent mixture (combination) for a specific model molecule, the results for single, binary, and ternary solvent mixtures were compared. The results obtained from the binary and ternary combinations were similar in terms of crystallization yields per mass of solvent mixture and far superior to those obtained with single solvents. The proposed algorithm demonstrates flexibility, simplicity, and accuracy in predicting the phase behavior and eventual optimal solvent screening for the crystallization of pharmaceutical components. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26508203

Predicting thermophysical properties of mono - and diglycerides with the chemical constituent fragment approach / Li Zong in Industrial & engineering chemistry research, Vol. 49 N° 11 (Juin 2010) 

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Rate-based process modeling study of CO2 capture with aqueous monoethanolamine solution / Ying Zhang in Industrial & engineering chemistry research, Vol. 48 N° 20 (Octobre 2009) 

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Symmetric electrolyte nonrandom two-liquid activity coefficient model / Yuhua Song in Industrial & engineering chemistry research, Vol. 48 N° 16 (Août 2009) 

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Symmetric nonrandom two-liquid segment activity coefficient model for electrolytes / Yuhua Song in Industrial & engineering chemistry research, Vol. 48 N° 11 (Juin 2009) 

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Thermodynamic modeling of the NH3 – CO2 – H2O system with electrolyte NRTL model / Huiling Que in Industrial & engineering chemistry research, Vol. 50 N° 19 (Octobre 2011) 

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