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Chemical equilibrium modeling and experimental measurement of solubility for friedel’s salt in the Na − OH − Cl − N O3 − H 2O systems up to 200 °C / Jiayu Ma in Industrial & engineering chemistry research, Vol. 49 N° 19 (Octobre 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 19 (Octobre 2010) . - pp.8949–8958 Titre : Chemical equilibrium modeling and experimental measurement of solubility for friedel’s salt in the Na − OH − Cl − N O3 − H 2O systems up to 200 °C Type de document : texte imprimé Auteurs : Jiayu Ma, Auteur ; Zhibao Li, Auteur Année de publication : 2010 Article en page(s) : pp.8949–8958 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Solubility  Friedel’s  Salt Résumé : A chemical model for the solubility of Friedel’s salt (FS, 3CaO·Al2O3·CaCl2·10H2O) was developed. The model was built with the help of the OLI platform via regression of experimental solubility data for FS in the Na−OH−Cl−NO3−H2O systems. The solubility of FS in water was measured using a batch nickel autoclave over the temperature range of 20−200 °C, and the solubility product of FS (log10 Ksp) was obtained. It was found that the solubility of FS in water shows a maximum value as a function of temperature. The solubility of FS in 0−5 mol/L NaOH and 0−2.5 mol/L NaCl solutions was found to decrease with increasing NaOH and NaCl concentrations, because of the common ion effect; however, in 0−2.5 mol/L NaNO3 solutions, it was found to increase because of complexation. During the regression analysis, it was found that CaOH+ plays an important role in solubility modeling, and its dissociation constant was determined by an empirical equation. New Bromley−Zemaitis activity coefficient model parameters for the Ca2+−OH−, CaOH+−OH−, and CaCl+−OH− ion pairs were also regressed, using the experimental solubility data generated in the present study. The new model was shown to successfully predict the solubility of FS in mixed NaOH + NaNO3 solutions not used in model parametrization. With the aid of the newly developed model, the concentration and temperature effects on calcium species distribution were analyzed. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101028c [article] Chemical equilibrium modeling and experimental measurement of solubility for friedel’s salt in the Na − OH − Cl − N O3 − H 2O systems up to 200 °C [texte imprimé] / Jiayu Ma, Auteur ; Zhibao Li, Auteur . - 2010 . - pp.8949–8958. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 19 (Octobre 2010) . - pp.8949–8958 Mots-clés : Solubility  Friedel’s  Salt Résumé : A chemical model for the solubility of Friedel’s salt (FS, 3CaO·Al2O3·CaCl2·10H2O) was developed. The model was built with the help of the OLI platform via regression of experimental solubility data for FS in the Na−OH−Cl−NO3−H2O systems. The solubility of FS in water was measured using a batch nickel autoclave over the temperature range of 20−200 °C, and the solubility product of FS (log10 Ksp) was obtained. It was found that the solubility of FS in water shows a maximum value as a function of temperature. The solubility of FS in 0−5 mol/L NaOH and 0−2.5 mol/L NaCl solutions was found to decrease with increasing NaOH and NaCl concentrations, because of the common ion effect; however, in 0−2.5 mol/L NaNO3 solutions, it was found to increase because of complexation. During the regression analysis, it was found that CaOH+ plays an important role in solubility modeling, and its dissociation constant was determined by an empirical equation. New Bromley−Zemaitis activity coefficient model parameters for the Ca2+−OH−, CaOH+−OH−, and CaCl+−OH− ion pairs were also regressed, using the experimental solubility data generated in the present study. The new model was shown to successfully predict the solubility of FS in mixed NaOH + NaNO3 solutions not used in model parametrization. With the aid of the newly developed model, the concentration and temperature effects on calcium species distribution were analyzed. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101028c

Controlled supersaturation precipitation of hydromagnesite for the MgCl2−Na2CO3 system at elevated temperatures / Cheng, Wenting in Industrial & engineering chemistry research, Vol. 49 N° 4 (Fevrier 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 4 (Fevrier 2010) . - pp 1964–1974 Titre : Controlled supersaturation precipitation of hydromagnesite for the MgCl2−Na2CO3 system at elevated temperatures : chemical modeling and experiment Type de document : texte imprimé Auteurs : Cheng, Wenting, Auteur ; Zhibao Li, Auteur Année de publication : 2010 Article en page(s) : pp 1964–1974 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Hydromagnesite  MgCl2−Na2CO3  System  Chemical  Modeling. Résumé : A new chemical model of supersaturation (S) was developed and applied to test for the precipitation of hydromagnesite [Mg5(CO3)4(OH)2·4H2O] in the MgCl2−Na2CO3 system in supersaturated solutions over the temperature range of 50−90 °C. Based on the new model with the help of the OLI platform, the contour supersaturation of Mg5(CO3)4(OH)2·4H2O has been exactly constructed by calculating the activity coefficients of species in unstable solutions. Mg5(CO3)4(OH)2·4H2O crystals were identified using X-ray diffraction (XRD) analysis and scanning electron microscopy (SEM) images. It was found that the crystal properties, such as morphology, particle size distribution, filtration, and sedimentation characteristics, can be optimized by controlling the supersaturation during precipitation. With the control of supersaturation, well-developed spherical-like Mg5(CO3)4(OH)2·4H2O crystals can grow to an average size of 30−40 μm, indicating a narrow particle size distribution, good filtration characteristics, and a high sedimentation rate. In addition, the Mg5(CO3)4(OH)2·4H2O obtained was calcined to produce high-purity MgO at 800 °C. The size and morphology of MgO were similar to the same characteristics of the corresponding precursors. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9015073 [article] Controlled supersaturation precipitation of hydromagnesite for the MgCl2−Na2CO3 system at elevated temperatures : chemical modeling and experiment [texte imprimé] / Cheng, Wenting, Auteur ; Zhibao Li, Auteur . - 2010 . - pp 1964–1974. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 4 (Fevrier 2010) . - pp 1964–1974 Mots-clés : Hydromagnesite  MgCl2−Na2CO3  System  Chemical  Modeling. Résumé : A new chemical model of supersaturation (S) was developed and applied to test for the precipitation of hydromagnesite [Mg5(CO3)4(OH)2·4H2O] in the MgCl2−Na2CO3 system in supersaturated solutions over the temperature range of 50−90 °C. Based on the new model with the help of the OLI platform, the contour supersaturation of Mg5(CO3)4(OH)2·4H2O has been exactly constructed by calculating the activity coefficients of species in unstable solutions. Mg5(CO3)4(OH)2·4H2O crystals were identified using X-ray diffraction (XRD) analysis and scanning electron microscopy (SEM) images. It was found that the crystal properties, such as morphology, particle size distribution, filtration, and sedimentation characteristics, can be optimized by controlling the supersaturation during precipitation. With the control of supersaturation, well-developed spherical-like Mg5(CO3)4(OH)2·4H2O crystals can grow to an average size of 30−40 μm, indicating a narrow particle size distribution, good filtration characteristics, and a high sedimentation rate. In addition, the Mg5(CO3)4(OH)2·4H2O obtained was calcined to produce high-purity MgO at 800 °C. The size and morphology of MgO were similar to the same characteristics of the corresponding precursors. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9015073

Crystallization and agglomeration kinetics of hydromagnesite in the reactive system MgCl2–Na2CO3–NaOH–H2O / Junfeng Wang in Industrial & engineering chemistry research, Vol. 51 N° 23 (Juin 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 23 (Juin 2012) . - pp. 7874–7883 Titre : Crystallization and agglomeration kinetics of hydromagnesite in the reactive system MgCl2–Na2CO3–NaOH–H2O Type de document : texte imprimé Auteurs : Junfeng Wang, Auteur ; Zhibao Li, Auteur Année de publication : 2012 Article en page(s) : pp. 7874–7883 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Kinetics  Hydromagnesite Résumé : The reactive crystallization kinetics of hydromagnesite (4MgCO3·Mg(OH)2·4H2O) for the MgCl2–Na2CO3–NaOH–H2O system has been systematically investigated in a continuously operated mixed-suspension mixed-product removal (MSMPR) crystallizer for the first time. Determination of the effects of reactive temperature and OH– ion on magnesium carbonate hydrates in the above system was conducted through a batch crystallization experiment, and the crystallization temperature of 80 °C for the precipitation of regular spherical-like hydromagnesite was selected for the kinetics study. The relative supersaturation for hydromagnesite is obtained based on the activity coefficients calculated by the Pitzer model. The growth rate, nucleation rate, and agglomeration kernel are determined on the basis of the agglomeration population balance equation, and their kinetic equations are then correlated in terms of power law kinetic expressions. The orders of volume growth rate and linear growth rate with respect to the relative supersaturation are 1.55 and 0.95, respectively. The magma density has an important effect on the nucleation rate of hydromagnesite particles. However, the expression of β MT–0.39 for hydromagnesite agglomeration shows that the magma density has a negative effect on the agglomeration kernel. All of these will provide a basis for the design and analysis of industrial crystallizers. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie300213c [article] Crystallization and agglomeration kinetics of hydromagnesite in the reactive system MgCl2–Na2CO3–NaOH–H2O [texte imprimé] / Junfeng Wang, Auteur ; Zhibao Li, Auteur . - 2012 . - pp. 7874–7883. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 23 (Juin 2012) . - pp. 7874–7883 Mots-clés : Kinetics  Hydromagnesite Résumé : The reactive crystallization kinetics of hydromagnesite (4MgCO3·Mg(OH)2·4H2O) for the MgCl2–Na2CO3–NaOH–H2O system has been systematically investigated in a continuously operated mixed-suspension mixed-product removal (MSMPR) crystallizer for the first time. Determination of the effects of reactive temperature and OH– ion on magnesium carbonate hydrates in the above system was conducted through a batch crystallization experiment, and the crystallization temperature of 80 °C for the precipitation of regular spherical-like hydromagnesite was selected for the kinetics study. The relative supersaturation for hydromagnesite is obtained based on the activity coefficients calculated by the Pitzer model. The growth rate, nucleation rate, and agglomeration kernel are determined on the basis of the agglomeration population balance equation, and their kinetic equations are then correlated in terms of power law kinetic expressions. The orders of volume growth rate and linear growth rate with respect to the relative supersaturation are 1.55 and 0.95, respectively. The magma density has an important effect on the nucleation rate of hydromagnesite particles. However, the expression of β MT–0.39 for hydromagnesite agglomeration shows that the magma density has a negative effect on the agglomeration kernel. All of these will provide a basis for the design and analysis of industrial crystallizers. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie300213c

Density prediction of ionic liquids at different temperatures and pressures using a group contribution equation of state based on electrolyte perturbation theory / Junfeng Wang in Industrial & engineering chemistry research, Vol. 49 N° 9 (Mai 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 9 (Mai 2010) . - pp. 4420-4425 Titre : Density prediction of ionic liquids at different temperatures and pressures using a group contribution equation of state based on electrolyte perturbation theory Type de document : texte imprimé Auteurs : Junfeng Wang, Auteur ; Zhibao Li, Auteur ; Chunxi Li, Auteur Année de publication : 2010 Article en page(s) : pp. 4420-4425 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Thermodynamic  properties  Perturbation  theory  Electrolyte  Equations  of  state  Ionic  liquid  Prediction  Density Résumé : Based on the electrolyte perturbation theory, a group contribution equation of state that embodies hard-sphere repulsion, dispersive attraction, and ionic electrostatic interaction energy was established to calculate the density of ionic liquids (ILs). According to this method, each ionic liquid is divided into several groups representing cation, anion, and alkyl substituents. The performance of the model was examined by describing the densities of a large number of imidazolium-based ILs over a wide range of temperatures (293.15―414.15 K) and pressures (0.1-70.43 MPa). A total number of 202 data points of density for 12 ILs and 2 molecular liquids (i.e., I-methylimidazole and 1-ethylimidazole) were used to fit the group parameters, namely, the soft-core diameter σ and the dispersive energy e. The resulting group parameters were used to predict 961 data points of density for 29 ILs at varying temperatures and pressures. The model was found to estimate well the densities of ionic liquids with an overall average relative deviation (ARD) of 0.41% for correlation and an ARD of 0.63% for prediction, which demonstrates the applicability of the model and the rationality of the soft-core diameter and dispersive energy parameters. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=22732930 [article] Density prediction of ionic liquids at different temperatures and pressures using a group contribution equation of state based on electrolyte perturbation theory [texte imprimé] / Junfeng Wang, Auteur ; Zhibao Li, Auteur ; Chunxi Li, Auteur . - 2010 . - pp. 4420-4425. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 9 (Mai 2010) . - pp. 4420-4425 Mots-clés : Thermodynamic  properties  Perturbation  theory  Electrolyte  Equations  of  state  Ionic  liquid  Prediction  Density Résumé : Based on the electrolyte perturbation theory, a group contribution equation of state that embodies hard-sphere repulsion, dispersive attraction, and ionic electrostatic interaction energy was established to calculate the density of ionic liquids (ILs). According to this method, each ionic liquid is divided into several groups representing cation, anion, and alkyl substituents. The performance of the model was examined by describing the densities of a large number of imidazolium-based ILs over a wide range of temperatures (293.15―414.15 K) and pressures (0.1-70.43 MPa). A total number of 202 data points of density for 12 ILs and 2 molecular liquids (i.e., I-methylimidazole and 1-ethylimidazole) were used to fit the group parameters, namely, the soft-core diameter σ and the dispersive energy e. The resulting group parameters were used to predict 961 data points of density for 29 ILs at varying temperatures and pressures. The model was found to estimate well the densities of ionic liquids with an overall average relative deviation (ARD) of 0.41% for correlation and an ARD of 0.63% for prediction, which demonstrates the applicability of the model and the rationality of the soft-core diameter and dispersive energy parameters. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=22732930

Determination and chemical modeling of phase equilibria for the glycine – KCl – NaCl – H2O system and its application to produce crystals with anticaking characteristics / Wencheng Gao in Industrial & engineering chemistry research, Vol. 51 N° 24 (Juin 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 24 (Juin 2012) . - pp. 8315–8325 Titre : Determination and chemical modeling of phase equilibria for the glycine – KCl – NaCl – H2O system and its application to produce crystals with anticaking characteristics Type de document : texte imprimé Auteurs : Wencheng Gao, Auteur ; Zhibao Li, Auteur Année de publication : 2012 Article en page(s) : pp. 8315–8325 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Phase  equilibria  Crystals Résumé : The phase equilibria of the glycine–KCl–NaCl–H2O system were determined in the concentrations up to 3.33 mol·kg–1 over the temperature range from 283.2 to 363.2 K using a dynamic method. A rigorous chemical model for the glycine–KCl–NaCl–H2O system was established by the Pitzer model with the help of an OLI platform. With the equilibrium constants of dissociation reactions obtained by standard-state thermodynamic data, the new Pitzer model parameters were harvested by regressing solubility of the system. These newly obtained parameters were used to accurately predict the multiple saturated points at the temperature range from 283.2 to 363.2 K. The phase behavior of the ternary glycine–KCl–H2O and glycine–NaCl–H2O system at 298.2 and 343.2 K were successfully visualized with lucidity on an equilateral triangle. To investigate the effect of glycine on the morphology of KCl, the KCl crystals were produced from glycine solution with different concentration (17–25% w/v) by evaporation at ambient temperature. The glycine (25% w/v)-modified KCl crystal changed its morphology from native cubic to hexagonal prism form with the angle of repose from 32° to 23.8–25.8°, indicating a good flowability and anticaking characteristics. Finally, KCl supersaturation variation with evaporation time was simulated with aid of the chemical model established in present study to elucidate the influence of glycine concentration on the anticaking characteristics of KCl crystal. All the results generated from this study will provide the fundamentals for industrial application to produce crystals with anticaking characteristics. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie300787k [article] Determination and chemical modeling of phase equilibria for the glycine – KCl – NaCl – H2O system and its application to produce crystals with anticaking characteristics [texte imprimé] / Wencheng Gao, Auteur ; Zhibao Li, Auteur . - 2012 . - pp. 8315–8325. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 24 (Juin 2012) . - pp. 8315–8325 Mots-clés : Phase  equilibria  Crystals Résumé : The phase equilibria of the glycine–KCl–NaCl–H2O system were determined in the concentrations up to 3.33 mol·kg–1 over the temperature range from 283.2 to 363.2 K using a dynamic method. A rigorous chemical model for the glycine–KCl–NaCl–H2O system was established by the Pitzer model with the help of an OLI platform. With the equilibrium constants of dissociation reactions obtained by standard-state thermodynamic data, the new Pitzer model parameters were harvested by regressing solubility of the system. These newly obtained parameters were used to accurately predict the multiple saturated points at the temperature range from 283.2 to 363.2 K. The phase behavior of the ternary glycine–KCl–H2O and glycine–NaCl–H2O system at 298.2 and 343.2 K were successfully visualized with lucidity on an equilateral triangle. To investigate the effect of glycine on the morphology of KCl, the KCl crystals were produced from glycine solution with different concentration (17–25% w/v) by evaporation at ambient temperature. The glycine (25% w/v)-modified KCl crystal changed its morphology from native cubic to hexagonal prism form with the angle of repose from 32° to 23.8–25.8°, indicating a good flowability and anticaking characteristics. Finally, KCl supersaturation variation with evaporation time was simulated with aid of the chemical model established in present study to elucidate the influence of glycine concentration on the anticaking characteristics of KCl crystal. All the results generated from this study will provide the fundamentals for industrial application to produce crystals with anticaking characteristics. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie300787k

Effects of cooling rate, saturation temperature, and solvent on the metastable zone width of triethanolamine hydrochloride / Yan Zhang in Industrial & engineering chemistry research, Vol. 50 N° 10 (Mai 2011) 

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Gas–liquid reactive crystallization kinetics of hydromagnesite in the MgCl2–CO2–NH3–H2O system / Daoguang Wang in Industrial & engineering chemistry research, Vol. 51 N° 50 (Décembre 2012) 

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Modeling of solid-liquid equilibrium for the [HAE]Cl-MgCl2-H2O system / Junfeng Wang in Industrial & engineering chemistry research, Vol. 50 N° 13 (Juillet 2011) 

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Solubility and modeling of sodium aluminosilicate in NaOH–NaAl(OH)4 solutions and its application to desilication / Lanmu Zeng in Industrial & engineering chemistry research, Vol. 51 N° 46 (Novembre 2012) 

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Solubility and self - consistent modeling of aniline hydrochloride in H – Mg – Na – Ca – Al – Cl – H2O system at the temperature range of 288 – 348 K / Shunping Sun in Industrial & engineering chemistry research, Vol. 51 N° 9 (Mars 2012) 

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