[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13538–13540

Titre :	Comment on “comparison of the a priori COSMO-RS models and group contribution methods : Original UNIFAC, modified UNIFAC(Do), and modified UNIFAC(Do) consortium”
Type de document :	texte imprimé
Auteurs :	Andreas Klamt, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13538–13540
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie302247q

[article] Comment on “comparison of the a priori COSMO-RS models and group contribution methods : Original UNIFAC, modified UNIFAC(Do), and modified UNIFAC(Do) consortium” [texte imprimé] / Andreas Klamt, Auteur . - 2012 . - pp. 13538–13540.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13538–13540

ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie302247q

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13527-13537

Titre :	Modeling of viscosities in extended pressure range using SAFT + cubic EoS and modified yarranton–satyro correlation
Type de document :	texte imprimé
Auteurs :	Ilya Polishuk, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13527-13537
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Correlation  analysis  Correlation  Viscosity  Modeling
Résumé :	The current study is a step toward developing an approach with improved extrapolation capability and predictive potential in modeling viscosities. A modified Yarranton―Satyro correlation that relates viscosities to densities has been coupled with SAFT + Cubic EoS. Having three adjustable parameters, the proposed method allows nearly precise extrapolations of the light gases viscosities to the extreme pressure conditions (up to ∼6 GPa) in wide temperature range. The predictive potential of the proposed method is remarkable as well. For example, using the parameters fitted to the data of carbon dioxide, it allows robust prediction of the elevated pressure viscosities of halocarbons such as R-134a and hexafluorobenzene. In addition, relying on the experimental viscosity of just a single n-alkane, it usually yields reliable estimations of the data of not only n-alkane series but also heavy organic compounds, such as 2,6,10,15,19,23-hexamethyltetracosane, bis(2-ethylhexyl) phthalate, diisodecyl phthalate, and 2-ethylhexyl benzoate in a vast range of values (from single mPa·s to thousands of mPa·s). It has also been demonstrated that using a single set of parameters, the proposed approach can generate accurate predictions of viscosities in a wide pressure range for ionic liquids belonging to similar fumilies, such as [Cxmim][PF6] and [Cxmim][BF4].
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493646

[article] Modeling of viscosities in extended pressure range using SAFT + cubic EoS and modified yarranton–satyro correlation [texte imprimé] / Ilya Polishuk, Auteur . - 2012 . - pp. 13527-13537.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13527-13537

Mots-clés :	Correlation  analysis  Correlation  Viscosity  Modeling
Résumé :	The current study is a step toward developing an approach with improved extrapolation capability and predictive potential in modeling viscosities. A modified Yarranton―Satyro correlation that relates viscosities to densities has been coupled with SAFT + Cubic EoS. Having three adjustable parameters, the proposed method allows nearly precise extrapolations of the light gases viscosities to the extreme pressure conditions (up to ∼6 GPa) in wide temperature range. The predictive potential of the proposed method is remarkable as well. For example, using the parameters fitted to the data of carbon dioxide, it allows robust prediction of the elevated pressure viscosities of halocarbons such as R-134a and hexafluorobenzene. In addition, relying on the experimental viscosity of just a single n-alkane, it usually yields reliable estimations of the data of not only n-alkane series but also heavy organic compounds, such as 2,6,10,15,19,23-hexamethyltetracosane, bis(2-ethylhexyl) phthalate, diisodecyl phthalate, and 2-ethylhexyl benzoate in a vast range of values (from single mPa·s to thousands of mPa·s). It has also been demonstrated that using a single set of parameters, the proposed approach can generate accurate predictions of viscosities in a wide pressure range for ionic liquids belonging to similar fumilies, such as [Cxmim][PF6] and [Cxmim][BF4].
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493646

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13518-13526

Titre :	Estimation of biodiesel physical properties using local composition based models
Type de document :	texte imprimé
Auteurs :	Hamed Abedini Najafabadi, Auteur ; Gholamreza Pazuki, Auteur ; Manouchehr Vossoughi, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13518-13526
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Modeling  Physical  properties
Résumé :	In this study, the local composition based models such as the Wilson, the nonrandom two-liquid (NRTL), and the Wilson-NRF have been applied in correlation and estimation of density, viscosity, and surface tension of biodiesels. The thermodynamic models have been used in correlating the thermophysical properties for 215 experimental data points. These models have the interaction energy between each pair that is considered as adjustable parameters. To decrease the number of these adjustable parameters, it is assumed that the biodiesels are composed of two hypothetical components. The average absolute deviation (AADs) of the correlated density of biodiesels for the Wilson, the NRTL, and the Wilson-NRF models are 0.0141, 0.0136, and 0.0148, respectively. The AADs of the correlated viscosity of biodiesels for the Wilson, the NRTL, and the Wilson-NRF models are 0.638, 0.547, and 0.621, respectively. Also, the AAD of the correlated surface tension of biodiesels for the Wilson, the NRTL, and the Wilson-NRF models are 0.402, 0.392, and 0.479, respectively. Comparisons between the results of the models previously proposed in the literature with those obtained in the present study confirm the effectiveness of the local composition based models in estimating the physical properties of biodiesels. Among these models, the NRTL model can estimate physical properties of biodiesels the most accurately.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493645

[article] Estimation of biodiesel physical properties using local composition based models [texte imprimé] / Hamed Abedini Najafabadi, Auteur ; Gholamreza Pazuki, Auteur ; Manouchehr Vossoughi, Auteur . - 2012 . - pp. 13518-13526.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13518-13526

Mots-clés :	Modeling  Physical  properties
Résumé :	In this study, the local composition based models such as the Wilson, the nonrandom two-liquid (NRTL), and the Wilson-NRF have been applied in correlation and estimation of density, viscosity, and surface tension of biodiesels. The thermodynamic models have been used in correlating the thermophysical properties for 215 experimental data points. These models have the interaction energy between each pair that is considered as adjustable parameters. To decrease the number of these adjustable parameters, it is assumed that the biodiesels are composed of two hypothetical components. The average absolute deviation (AADs) of the correlated density of biodiesels for the Wilson, the NRTL, and the Wilson-NRF models are 0.0141, 0.0136, and 0.0148, respectively. The AADs of the correlated viscosity of biodiesels for the Wilson, the NRTL, and the Wilson-NRF models are 0.638, 0.547, and 0.621, respectively. Also, the AAD of the correlated surface tension of biodiesels for the Wilson, the NRTL, and the Wilson-NRF models are 0.402, 0.392, and 0.479, respectively. Comparisons between the results of the models previously proposed in the literature with those obtained in the present study confirm the effectiveness of the local composition based models in estimating the physical properties of biodiesels. Among these models, the NRTL model can estimate physical properties of biodiesels the most accurately.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493645

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13496–13517

Titre :	Capabilities and limitations of an association theory for chemicals in liquid or supercritical solvents
Type de document :	texte imprimé
Auteurs :	Ioannis Tsivintzelis, Auteur ; Georgios M. Kontogeorgis, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13496–13517
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Liquid  solvents
Résumé :	The cubic-plus-association (CPA) model is an equation of state (EoS) that combines the Soave–Redlich–Kwong (SRK) equation with the association term from Wertheim’s theory as used in statistical associating fluid theory (SAFT). In the form used here, the CPA EoS does not include separate terms for the polar and quadrupolar contributions. The capabilities and limitations of the CPA model when it is applied to mixtures with nonpolar and polar chemicals, as well as associating (hydrogen-bonding) compounds are illustrated. Three case studies are considered, all of which are of industrial relevance. The capabilities of the model are illustrated in the first two case studies: the phase behavior of mixtures used in the oxidation of 2-octanol in supercritical CO2 and the investigation of systems containing acetone, methanol, water, chloroform, and methyl acetate. In each case, both correlations of vapor–liquid and liquid–liquid equilibria for binary systems and predictions for multicomponent mixtures are presented. Finally, the limitations of the CPA model are illustrated in the last case study, which focuses on the modeling of mixtures containing aromatic acids, such as benzoic and terephthalic acid. We also include a detailed discussion of the capabilities and limitations of the model in context and related to previous investigations. Finally, results are compared to observations from studies with other association models.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301388d

[article] Capabilities and limitations of an association theory for chemicals in liquid or supercritical solvents [texte imprimé] / Ioannis Tsivintzelis, Auteur ; Georgios M. Kontogeorgis, Auteur . - 2012 . - pp. 13496–13517.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13496–13517

Mots-clés :	Liquid  solvents
Résumé :	The cubic-plus-association (CPA) model is an equation of state (EoS) that combines the Soave–Redlich–Kwong (SRK) equation with the association term from Wertheim’s theory as used in statistical associating fluid theory (SAFT). In the form used here, the CPA EoS does not include separate terms for the polar and quadrupolar contributions. The capabilities and limitations of the CPA model when it is applied to mixtures with nonpolar and polar chemicals, as well as associating (hydrogen-bonding) compounds are illustrated. Three case studies are considered, all of which are of industrial relevance. The capabilities of the model are illustrated in the first two case studies: the phase behavior of mixtures used in the oxidation of 2-octanol in supercritical CO2 and the investigation of systems containing acetone, methanol, water, chloroform, and methyl acetate. In each case, both correlations of vapor–liquid and liquid–liquid equilibria for binary systems and predictions for multicomponent mixtures are presented. Finally, the limitations of the CPA model are illustrated in the last case study, which focuses on the modeling of mixtures containing aromatic acids, such as benzoic and terephthalic acid. We also include a detailed discussion of the capabilities and limitations of the model in context and related to previous investigations. Finally, results are compared to observations from studies with other association models.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301388d

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13490–13495

Titre :	Quantitative structure–property relationship prediction of gas heat capacity for organic compounds
Type de document :	texte imprimé
Auteurs :	Aboozar Khajeh, Auteur ; Hamid Modarress, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13490–13495
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Gas  heat  Organic  compounds
Résumé :	In the present work, a quantitative structure–property relationship study is performed to predict gas heat capacity for a structurally wide variety of organic compounds using the genetic function approximation (GFA) and the adaptive neuro-fuzzy inference system (ANFIS) methods. The simple proposed models contain only three descriptors calculated solely from the molecular structure of compounds which are 3D-independent descriptors. The models were validated by an external prediction set. Good results were obtained from both models which get the squared correlation coefficients of 0.996 and 0.997 for GFA and ANFIS, respectively. This study discloses enhanced correlations of the heat capacity of gases with their molecular structures, wherein the influence of the size of molecules is found to predominate.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301317f

[article] Quantitative structure–property relationship prediction of gas heat capacity for organic compounds [texte imprimé] / Aboozar Khajeh, Auteur ; Hamid Modarress, Auteur . - 2012 . - pp. 13490–13495.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13490–13495

Mots-clés :	Gas  heat  Organic  compounds
Résumé :	In the present work, a quantitative structure–property relationship study is performed to predict gas heat capacity for a structurally wide variety of organic compounds using the genetic function approximation (GFA) and the adaptive neuro-fuzzy inference system (ANFIS) methods. The simple proposed models contain only three descriptors calculated solely from the molecular structure of compounds which are 3D-independent descriptors. The models were validated by an external prediction set. Good results were obtained from both models which get the squared correlation coefficients of 0.996 and 0.997 for GFA and ANFIS, respectively. This study discloses enhanced correlations of the heat capacity of gases with their molecular structures, wherein the influence of the size of molecules is found to predominate.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301317f

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13482-13489

Titre :	Complexation of Mn2+, Fe2+, Y3+, La3+, Pb2+, and UO22+ with organic ligands : QSPR ensemble modeling of stability constants
Type de document :	texte imprimé
Auteurs :	Vitaly Solovev, Auteur ; Gilles Marcou, Auteur ; Aslan Tsivadze, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13482-13489
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Stability  Modeling  Organic  ligand  Complexation
Résumé :	Quantitative structure―property relationship (QSPR) modeling of the stability constant logK of the 1:1 (M:L) complexes of 6 transition-metal cations (M) with 261 (Mn2+), 87 (Fe2+), 105 (Y3+), 186 (La3+), 226 (Pb2+), and 66 (UO22+) organic ligands (L) in aqueous solutions at 298 K and an ionic strength 0.1 M was performed using ensemble multiple linear regression analysis and substructural molecular fragments as descriptors. The models have been validated in external 5-fold cross-validations procedure and on new ligands recently reported in the literature. Predicted logK values were calculated by consensus models as arithmetic means of 315 (Mn2+), 119 (Fe2+), 260 (Y3+), 290 (La3+), 304 (Pb2+), and 249 (UO22+) individual models. Absolute prediction error of logK is below 1.0 for 75% (UO22+), 70% (Mn2+, Fe2+, La3+), 65% (Pb2+), and 60% (Y3+) of the ligands and comparable with the systematic errors in experimental data. The developed QSPR models were used to screen selective ligands for the studied cations. The obtained models are incorporated in the COMET predictor available at.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493642

[article] Complexation of Mn2+, Fe2+, Y3+, La3+, Pb2+, and UO22+ with organic ligands : QSPR ensemble modeling of stability constants [texte imprimé] / Vitaly Solovev, Auteur ; Gilles Marcou, Auteur ; Aslan Tsivadze, Auteur . - 2012 . - pp. 13482-13489.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13482-13489

Mots-clés :	Stability  Modeling  Organic  ligand  Complexation
Résumé :	Quantitative structure―property relationship (QSPR) modeling of the stability constant logK of the 1:1 (M:L) complexes of 6 transition-metal cations (M) with 261 (Mn2+), 87 (Fe2+), 105 (Y3+), 186 (La3+), 226 (Pb2+), and 66 (UO22+) organic ligands (L) in aqueous solutions at 298 K and an ionic strength 0.1 M was performed using ensemble multiple linear regression analysis and substructural molecular fragments as descriptors. The models have been validated in external 5-fold cross-validations procedure and on new ligands recently reported in the literature. Predicted logK values were calculated by consensus models as arithmetic means of 315 (Mn2+), 119 (Fe2+), 260 (Y3+), 290 (La3+), 304 (Pb2+), and 249 (UO22+) individual models. Absolute prediction error of logK is below 1.0 for 75% (UO22+), 70% (Mn2+, Fe2+, La3+), 65% (Pb2+), and 60% (Y3+) of the ligands and comparable with the systematic errors in experimental data. The developed QSPR models were used to screen selective ligands for the studied cations. The obtained models are incorporated in the COMET predictor available at.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493642

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13473–13481

Titre :	Analysis of hydroxide sorbents for CO2 capture from warm syngas
Type de document :	texte imprimé
Auteurs :	David J. Couling, Auteur ; Ujjal Das, Auteur ; William H. Green, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13473–13481
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Hydroxide  Sorbents
Résumé :	Integrated gasification combined cycle (IGCC) with CO2 capture and sequestration (CCS) is a promising technology to efficiently mitigate the emission of CO2. Warm CO2 removal has been predicted to make the CO2 capture process more efficient. Here, we investigate the efficiency penalties associated with CO2 removal via a pressure swing adsorption (PSA) process using metal hydroxide sorbents at elevated temperature. We use numerical models constructed in MATLAB and integrate these with Aspen Plus process simulations. We apply these models to both general metal hydroxides of variable enthalpy of adsorption and real metal hydroxides identified using density functional theory (DFT) calculations. We show that having an enthalpy of adsorption between 15 and 20 kJ/mol results in a PSA process that gives an overall IGCC–CCS efficiency that is competitive with the conventional IGCC–CCS process using (cold) Selexol. An enthalpy of adsorption of 20 kJ/mol is predicted to be the most favorable because it yielded a promising combination of HHV efficiency and higher working capacity. In addition, we identify Fe(OH)2, Co(OH)2, Ni(OH)2, and Zn(OH)2 as potentially favorable real materials, with IGCC–CCS efficiencies predicted to be within 1% HHV of that of Selexol.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie300189a

[article] Analysis of hydroxide sorbents for CO2 capture from warm syngas [texte imprimé] / David J. Couling, Auteur ; Ujjal Das, Auteur ; William H. Green, Auteur . - 2012 . - pp. 13473–13481.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13473–13481

Mots-clés :	Hydroxide  Sorbents
Résumé :	Integrated gasification combined cycle (IGCC) with CO2 capture and sequestration (CCS) is a promising technology to efficiently mitigate the emission of CO2. Warm CO2 removal has been predicted to make the CO2 capture process more efficient. Here, we investigate the efficiency penalties associated with CO2 removal via a pressure swing adsorption (PSA) process using metal hydroxide sorbents at elevated temperature. We use numerical models constructed in MATLAB and integrate these with Aspen Plus process simulations. We apply these models to both general metal hydroxides of variable enthalpy of adsorption and real metal hydroxides identified using density functional theory (DFT) calculations. We show that having an enthalpy of adsorption between 15 and 20 kJ/mol results in a PSA process that gives an overall IGCC–CCS efficiency that is competitive with the conventional IGCC–CCS process using (cold) Selexol. An enthalpy of adsorption of 20 kJ/mol is predicted to be the most favorable because it yielded a promising combination of HHV efficiency and higher working capacity. In addition, we identify Fe(OH)2, Co(OH)2, Ni(OH)2, and Zn(OH)2 as potentially favorable real materials, with IGCC–CCS efficiencies predicted to be within 1% HHV of that of Selexol.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie300189a

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13463-13472

Titre :	Reverse permeation of weak electrolyte draw solutes in forward osmosis
Type de document :	texte imprimé
Auteurs :	Jui Shan Yong, Auteur ; William A. Phillip, Auteur ; Menachem Elimelech, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13463-13472
Langues :	Anglais (eng)
Mots-clés :	Osmosis  Weak  electrolyte  Permeation
Résumé :	The successful development of forward osmosis relies on the identification of draw solutes that can be easily regenerated, produce high water fluxes, and minimize leakage into the feed solution. One promising draw solute currently under investigation, ammonia―carbon dioxide, is a weak electrolyte. Therefore, in this work, we report a fundamental study on the reverse permeation of a model weak electrolyte draw solute, propanoic acid/propanoate ion, through a commercial cellulose triacetate forward osmosis membrane. Reverse solute flux and permeate water flux were monitored as the draw solution pH was varied from pH 4—7. Draw solutions with pH < 4.87, the pKa of propanoic acid, exhibited significantly higher reverse draw solute fluxes. However, pH had little effect on the water flux generated by the draw solutions. A mathematical model for the solute and water fluxes, which accounts for the pH-dependent equilibrium of the propanoic acid dissociation reaction, was developed and compared with experimental data. Using independently determined transport coefficients, strong agreement between theory and experiments was observed over the whole pH range examined in this work.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493640

[article] Reverse permeation of weak electrolyte draw solutes in forward osmosis [texte imprimé] / Jui Shan Yong, Auteur ; William A. Phillip, Auteur ; Menachem Elimelech, Auteur . - 2012 . - pp. 13463-13472.
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13463-13472

Mots-clés :	Osmosis  Weak  electrolyte  Permeation
Résumé :	The successful development of forward osmosis relies on the identification of draw solutes that can be easily regenerated, produce high water fluxes, and minimize leakage into the feed solution. One promising draw solute currently under investigation, ammonia―carbon dioxide, is a weak electrolyte. Therefore, in this work, we report a fundamental study on the reverse permeation of a model weak electrolyte draw solute, propanoic acid/propanoate ion, through a commercial cellulose triacetate forward osmosis membrane. Reverse solute flux and permeate water flux were monitored as the draw solution pH was varied from pH 4—7. Draw solutions with pH < 4.87, the pKa of propanoic acid, exhibited significantly higher reverse draw solute fluxes. However, pH had little effect on the water flux generated by the draw solutions. A mathematical model for the solute and water fluxes, which accounts for the pH-dependent equilibrium of the propanoic acid dissociation reaction, was developed and compared with experimental data. Using independently determined transport coefficients, strong agreement between theory and experiments was observed over the whole pH range examined in this work.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493640

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13454–13462

Titre :	Equilibrium theory analysis of a pressure swing adsorption cycle utilizing a favorable langmuir isotherm : Approach to periodic behavior
Type de document :	texte imprimé
Auteurs :	D. Jason Owens, Auteur ; Armin D. Ebner, Auteur ; James A. Ritter, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13454–13462
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Analyse  Adsorption  Isotherm
Résumé :	An isothermal equilibrium theory analysis of a simple two-step pressure-swing adsorption (PSA) process utilizing an adsorbate–adsorbent system that exhibits a favorable Langmuir isotherm was carried out. Analytic expressions, either simple or recursive, were obtained that describe process operation and process performance during the approach to periodicity. These expressions are a function of cycle number and various process parameters. A recursive relationship for the dimensionless penetration depth for each cycle was determined and, although no closed form is readily available (and likely does not exist), the recursive relationship is easily applicable in any spreadsheet program. All other expressions were derived as functions of the penetration depth, thus lending a full analysis to the capabilities of a spreadsheet program. The analysis is primarily focused on the case of no breakthrough, because of the fact that breakthrough forces the system prematurely to periodicity and is therefore trivial for the approach analysis. The resulting expressions were used to examine process performance upon the approach to periodicity for several hypothetical systems, and the effects of various parameters on the number of cycles required to reach a periodic, or virtually periodic, state were examined. From an understanding or educational point of view, this analysis clearly shows how the so-called “heel in the bed”, i.e., the adsorbate loading remaining in the bed after the end-of-purge step, forms on the very first cycle and continues to increase cycle after cycle until periodicity is attained. This buildup of the heel in the bed is characteristic of all PSA processes, with a slower buildup resulting from a more nonlinear isotherm or a smaller purge-to-feed ratio.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301395y

[article] Equilibrium theory analysis of a pressure swing adsorption cycle utilizing a favorable langmuir isotherm : Approach to periodic behavior [texte imprimé] / D. Jason Owens, Auteur ; Armin D. Ebner, Auteur ; James A. Ritter, Auteur . - 2012 . - pp. 13454–13462.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13454–13462

Mots-clés :	Analyse  Adsorption  Isotherm
Résumé :	An isothermal equilibrium theory analysis of a simple two-step pressure-swing adsorption (PSA) process utilizing an adsorbate–adsorbent system that exhibits a favorable Langmuir isotherm was carried out. Analytic expressions, either simple or recursive, were obtained that describe process operation and process performance during the approach to periodicity. These expressions are a function of cycle number and various process parameters. A recursive relationship for the dimensionless penetration depth for each cycle was determined and, although no closed form is readily available (and likely does not exist), the recursive relationship is easily applicable in any spreadsheet program. All other expressions were derived as functions of the penetration depth, thus lending a full analysis to the capabilities of a spreadsheet program. The analysis is primarily focused on the case of no breakthrough, because of the fact that breakthrough forces the system prematurely to periodicity and is therefore trivial for the approach analysis. The resulting expressions were used to examine process performance upon the approach to periodicity for several hypothetical systems, and the effects of various parameters on the number of cycles required to reach a periodic, or virtually periodic, state were examined. From an understanding or educational point of view, this analysis clearly shows how the so-called “heel in the bed”, i.e., the adsorbate loading remaining in the bed after the end-of-purge step, forms on the very first cycle and continues to increase cycle after cycle until periodicity is attained. This buildup of the heel in the bed is characteristic of all PSA processes, with a slower buildup resulting from a more nonlinear isotherm or a smaller purge-to-feed ratio.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301395y

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13445–13453

Titre :	Isolation of pharmaceutical intermediates through solid supported evaporation. batch operation mode
Type de document :	texte imprimé
Auteurs :	Mebatsion L. Kebede, Auteur ; Matthaus U. Babler, Auteur ; Raquel Rozada-Sanchez, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13445–13453
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Solid  material  Polymer
Résumé :	Solid supported evaporation (SSE) is a simple method to isolate dissolved compounds as a solid material. The solution is put in contact with granular porous polymer beads onto which the compounds deposit upon evaporation of the solvent. This brings some advantages over direct evaporation to dryness in terms of safety and handling of the solids. In this paper, SSE in batch mode is explored where the solution is added to the polymer beads at once, i.e. opposite to the semicontinuous mode where the solution is sprayed over a bed of beads. A number of compounds varying widely in their physical and chemical properties is studied. It is found that all compounds could be loaded onto the beads; however, the loading capacity depends on the properties of the compound and in general was lower than in the semicontinuous operating mode studied in an accompanying paper. For highly soluble compounds, higher loadings could be achieved when solvent evaporation was slow. In cases where tested, bead loading was found to be homogeneous within a batch. Recovery of compound from loaded beads was achieved by dispersing the beads in a solvent and washing of the filter cake after filtration. A relatively large amount of solvent is required to achieve full recovery.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301358x

[article] Isolation of pharmaceutical intermediates through solid supported evaporation. batch operation mode [texte imprimé] / Mebatsion L. Kebede, Auteur ; Matthaus U. Babler, Auteur ; Raquel Rozada-Sanchez, Auteur . - 2012 . - pp. 13445–13453.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13445–13453

Mots-clés :	Solid  material  Polymer
Résumé :	Solid supported evaporation (SSE) is a simple method to isolate dissolved compounds as a solid material. The solution is put in contact with granular porous polymer beads onto which the compounds deposit upon evaporation of the solvent. This brings some advantages over direct evaporation to dryness in terms of safety and handling of the solids. In this paper, SSE in batch mode is explored where the solution is added to the polymer beads at once, i.e. opposite to the semicontinuous mode where the solution is sprayed over a bed of beads. A number of compounds varying widely in their physical and chemical properties is studied. It is found that all compounds could be loaded onto the beads; however, the loading capacity depends on the properties of the compound and in general was lower than in the semicontinuous operating mode studied in an accompanying paper. For highly soluble compounds, higher loadings could be achieved when solvent evaporation was slow. In cases where tested, bead loading was found to be homogeneous within a batch. Recovery of compound from loaded beads was achieved by dispersing the beads in a solvent and washing of the filter cake after filtration. A relatively large amount of solvent is required to achieve full recovery.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301358x

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13438-13444

Titre :	Low-cost carbon nanospheres for efficient removal of organic dyes from aqueous solutions
Type de document :	texte imprimé
Auteurs :	Xianghua Song, Auteur ; Yabo Wang, Auteur ; Kean Wang, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13438-13444
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Aqueous  solution  Organic  dye
Résumé :	Colloidal carbon nanospheres (CNS) with rich surface functional groups of ―OH and ―COO― were prepared from glucose solution via hydrothermal reaction and activated by NaOH solution. The nonporous CNS exhibited excellent adsorption performance toward basic dyes. High maximum adsorption capacities were obtained at 682 mg g―1 for Methylene blue, 395 mg g―1 for Methyl violet 2B, and 310 mg g―1 for Malachite green. Methylene blue with an initial concentration of 94 mg L―1 can be completely removed in 5 min at a dosage of 0.5 g L―1. This can be associated with the low mass transfer resistance due to the nonporous structure and the abundant surface active sites. The adsorption process is chemisorption in nature, while the kinetic data were well fitted to pseudosecond-order kinetic model. This material presented excellent adsorption capacities toward basic dyes with maximum adsorption capacity of 682 mg g―1 for Methylene blue B, 310 mg g―1 for Malachite green, and 395 mg g―1 for Methyl violet 2B. Furthermore, the dye saturated CNS was regenerated using an advanced oxidation method using Co2+ in aqueous solution as a homogeneous catalyst. After seven recycle runs, there was still 96% of adsorption capacity retained. The low-cost CNS nanomaterial has the potential to be applied as a new type of efficient adsorbent for water treatment.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493637

[article] Low-cost carbon nanospheres for efficient removal of organic dyes from aqueous solutions [texte imprimé] / Xianghua Song, Auteur ; Yabo Wang, Auteur ; Kean Wang, Auteur . - 2012 . - pp. 13438-13444.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13438-13444

Mots-clés :	Aqueous  solution  Organic  dye
Résumé :	Colloidal carbon nanospheres (CNS) with rich surface functional groups of ―OH and ―COO― were prepared from glucose solution via hydrothermal reaction and activated by NaOH solution. The nonporous CNS exhibited excellent adsorption performance toward basic dyes. High maximum adsorption capacities were obtained at 682 mg g―1 for Methylene blue, 395 mg g―1 for Methyl violet 2B, and 310 mg g―1 for Malachite green. Methylene blue with an initial concentration of 94 mg L―1 can be completely removed in 5 min at a dosage of 0.5 g L―1. This can be associated with the low mass transfer resistance due to the nonporous structure and the abundant surface active sites. The adsorption process is chemisorption in nature, while the kinetic data were well fitted to pseudosecond-order kinetic model. This material presented excellent adsorption capacities toward basic dyes with maximum adsorption capacity of 682 mg g―1 for Methylene blue B, 310 mg g―1 for Malachite green, and 395 mg g―1 for Methyl violet 2B. Furthermore, the dye saturated CNS was regenerated using an advanced oxidation method using Co2+ in aqueous solution as a homogeneous catalyst. After seven recycle runs, there was still 96% of adsorption capacity retained. The low-cost CNS nanomaterial has the potential to be applied as a new type of efficient adsorbent for water treatment.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493637

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13423-13437

Titre :	Quantitative evaluation of the efficiency of water-in-crude-oil emulsion dehydration by electrocoalescence in pilot-plant and full-scale units
Type de document :	texte imprimé
Auteurs :	Patricia Suemar, Auteur ; Elizabeth F. Fonseca, Auteur ; Raquel C. Coutinho, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13423-13437
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Pilot  plant  Dehydration  Emulsion  Crude  oil
Résumé :	The electrostatic dehydration of crude-oil emulsions were investigated using pilot-plant and industrial data. The experimental data obtained with seven different crudes over a wide range of viscosities in a pilot plant showed that the electric field and the residence time were the most important operating variables. Various crude-oil properties influenced the emulsion stability, including the total acid number and the resin, asphaltene, and metal contents, but their effects were statistically correlated with the crude-oil viscosity and density. Using pilot-plant data, a power-law model relating the water content in the treated oil to the dehydration operating conditions and the crude-oil viscosity and density was developed to aid in the design and evaluation of industrial units. The model was tested against industrial data and found to be able to predict very well the performance of the industrial units.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493636

[article] Quantitative evaluation of the efficiency of water-in-crude-oil emulsion dehydration by electrocoalescence in pilot-plant and full-scale units [texte imprimé] / Patricia Suemar, Auteur ; Elizabeth F. Fonseca, Auteur ; Raquel C. Coutinho, Auteur . - 2012 . - pp. 13423-13437.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13423-13437

Mots-clés :	Pilot  plant  Dehydration  Emulsion  Crude  oil
Résumé :	The electrostatic dehydration of crude-oil emulsions were investigated using pilot-plant and industrial data. The experimental data obtained with seven different crudes over a wide range of viscosities in a pilot plant showed that the electric field and the residence time were the most important operating variables. Various crude-oil properties influenced the emulsion stability, including the total acid number and the resin, asphaltene, and metal contents, but their effects were statistically correlated with the crude-oil viscosity and density. Using pilot-plant data, a power-law model relating the water content in the treated oil to the dehydration operating conditions and the crude-oil viscosity and density was developed to aid in the design and evaluation of industrial units. The model was tested against industrial data and found to be able to predict very well the performance of the industrial units.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493636

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13414–13422

Titre :	Thermodynamic analysis of low-rank-coal-based oxygen-thermal acetylene manufacturing process system
Type de document :	texte imprimé
Auteurs :	Jing Guo, Auteur ; Danxing Zheng, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13414–13422
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Thermodynamic  Process  system
Résumé :	In this paper, the low-rank-coal-based oxygen-thermal method acetylene manufacturing process is established and simulated. Through the novel graphic analysis tool EFGD (Exergy-flow Framework Grassman Diagram), the energy supply and demand, the energy utilization, and energy consumption distribution are therefore obtained. Results show that the carbide furnace unit is the largest exergy loss unit, and its internal exergy loss accounts for 57.52% of the total internal exergy loss, reducing carbon consumption in a carbide furnace and reusing the off-gas will do better to improve the energy consumption of the whole system. Moreover, to further investigate the thermodynamic mechanism of energy coupling and energy conversion as well as the cause of high energy consumption, the energy configuration with ΔG-T and the α-H-ε diagram analysis is established. It reveals that the carbon combustion reaction in oxygen for CO production plays a major role in promoting the reaction for this process.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301986q

[article] Thermodynamic analysis of low-rank-coal-based oxygen-thermal acetylene manufacturing process system [texte imprimé] / Jing Guo, Auteur ; Danxing Zheng, Auteur . - 2012 . - pp. 13414–13422.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13414–13422

Mots-clés :	Thermodynamic  Process  system
Résumé :	In this paper, the low-rank-coal-based oxygen-thermal method acetylene manufacturing process is established and simulated. Through the novel graphic analysis tool EFGD (Exergy-flow Framework Grassman Diagram), the energy supply and demand, the energy utilization, and energy consumption distribution are therefore obtained. Results show that the carbide furnace unit is the largest exergy loss unit, and its internal exergy loss accounts for 57.52% of the total internal exergy loss, reducing carbon consumption in a carbide furnace and reusing the off-gas will do better to improve the energy consumption of the whole system. Moreover, to further investigate the thermodynamic mechanism of energy coupling and energy conversion as well as the cause of high energy consumption, the energy configuration with ΔG-T and the α-H-ε diagram analysis is established. It reveals that the carbon combustion reaction in oxygen for CO production plays a major role in promoting the reaction for this process.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301986q

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13405-13413

Titre :	Analysis of membrane distillation crystallization system for high salinity brine treatment with zero discharge using aspen flowsheet simulation
Type de document :	texte imprimé
Auteurs :	Guoqiang Guan, Auteur ; Rong Wang, Auteur ; Filicia Wicaksana, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13405-13413
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Membrane  separation  Flowsheet  Brine  Crystallization  Membrane  distillation
Résumé :	An environmentally friendly membrane distillation crystallization (MDC) system is proposed to treat high salinity reverse osmosis (RO) brine with zero discharge. The raw brine from RO desalination plants is concentrated in direct contact MD to produce pure water, and the concentrate is then crystallized to produce solid salts without secondary disposal. A comprehensive analysis on the MDC system has been performed by Aspen flowsheet simulation with a user customized MD model, which was verified by our previous experiments. Simulation results reveal that the total energy consumption is negligibly changed by integration of a crystallization unit into the system, as over 97.8% of the energy was consumed by the heater of the MD subsystem. Higher inlet temperatures of both the feed and permeate streams in the MD module can improve the thermal efficiency. The introduction of a heat recovery unit in the MDC system, to recover the heat in the permeate for feed preheating, can increase the gain output ratio (GOR) by 28%. Moreover, it is shown that in a hollow fiber MD module, the permeate yield is a linear function of the length-to-radius ratio of the membrane module, and a longer MD module can reduce the specific energy consumption. A relatively high feed flow rate is preferred to avoid the potential problem of crystal blockage in the MD module.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493634

[article] Analysis of membrane distillation crystallization system for high salinity brine treatment with zero discharge using aspen flowsheet simulation [texte imprimé] / Guoqiang Guan, Auteur ; Rong Wang, Auteur ; Filicia Wicaksana, Auteur . - 2012 . - pp. 13405-13413.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13405-13413

Mots-clés :	Membrane  separation  Flowsheet  Brine  Crystallization  Membrane  distillation
Résumé :	An environmentally friendly membrane distillation crystallization (MDC) system is proposed to treat high salinity reverse osmosis (RO) brine with zero discharge. The raw brine from RO desalination plants is concentrated in direct contact MD to produce pure water, and the concentrate is then crystallized to produce solid salts without secondary disposal. A comprehensive analysis on the MDC system has been performed by Aspen flowsheet simulation with a user customized MD model, which was verified by our previous experiments. Simulation results reveal that the total energy consumption is negligibly changed by integration of a crystallization unit into the system, as over 97.8% of the energy was consumed by the heater of the MD subsystem. Higher inlet temperatures of both the feed and permeate streams in the MD module can improve the thermal efficiency. The introduction of a heat recovery unit in the MDC system, to recover the heat in the permeate for feed preheating, can increase the gain output ratio (GOR) by 28%. Moreover, it is shown that in a hollow fiber MD module, the permeate yield is a linear function of the length-to-radius ratio of the membrane module, and a longer MD module can reduce the specific energy consumption. A relatively high feed flow rate is preferred to avoid the potential problem of crystal blockage in the MD module.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493634

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13393–13404

Titre :	Preparation of deproteinized natural rubber latex and properties of films formed by itself and several adhesive polymer blends
Type de document :	texte imprimé
Auteurs :	Wiwat Pichayakorn, Auteur ; Jirapornchai Suksaeree, Auteur ; Prapaporn Boonme, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13393–13404
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Polymer
Résumé :	This work aimed first to prepare deproteinized natural rubber latex (DNRL) and investigate the properties of films after it was blended with various adhesive polymers: hydroxypropylmethyl cellulose (HPMC), methyl cellulose (MC), sodium carboxymethyl cellulose (SCMC), poly(vinyl alcohol) (PVA), poloxamer 407, and sodium alginate. The second aim was to identify the films that would be the best for medical and pharmaceutical applications. Dibutyl phthalate (DBP), diethyl phthalate, dibutyl sebacate, triethyl citrate, and glycerin (GLY) were used as plasticizers to improve the elasticity and adhesiveness of the novel materials. DNRL was prepared by proteolytic alcalase enzyme treatment, followed by centrifugation. The DNRL was virtually free of protein, produced no significant reaction in the rabbit skin irritation test, and formed a good elastic film, but it had low skin adhesive properties. Blending DNRL with several polymers produced better films with different elastic and adhesive properties. Moisture uptake and swelling tests indicated that its films provided increasing hydrophilicity when blended with several polymers. SEM showed homogeneous films, and water hydraulic permeability tests indicated some porosity in matrix films. Blending DNRL with HPMC or PVA and DBP or GLY produced films with the best potential for novel materials. FT-IR, DSC, and XRD studies indicated the compatibility of the blended ingredients. In conclusion, DNRL blends could be used suitably for medical and pharmaceutical applications.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301985y

[article] Preparation of deproteinized natural rubber latex and properties of films formed by itself and several adhesive polymer blends [texte imprimé] / Wiwat Pichayakorn, Auteur ; Jirapornchai Suksaeree, Auteur ; Prapaporn Boonme, Auteur . - 2012 . - pp. 13393–13404.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13393–13404

Mots-clés :	Polymer
Résumé :	This work aimed first to prepare deproteinized natural rubber latex (DNRL) and investigate the properties of films after it was blended with various adhesive polymers: hydroxypropylmethyl cellulose (HPMC), methyl cellulose (MC), sodium carboxymethyl cellulose (SCMC), poly(vinyl alcohol) (PVA), poloxamer 407, and sodium alginate. The second aim was to identify the films that would be the best for medical and pharmaceutical applications. Dibutyl phthalate (DBP), diethyl phthalate, dibutyl sebacate, triethyl citrate, and glycerin (GLY) were used as plasticizers to improve the elasticity and adhesiveness of the novel materials. DNRL was prepared by proteolytic alcalase enzyme treatment, followed by centrifugation. The DNRL was virtually free of protein, produced no significant reaction in the rabbit skin irritation test, and formed a good elastic film, but it had low skin adhesive properties. Blending DNRL with several polymers produced better films with different elastic and adhesive properties. Moisture uptake and swelling tests indicated that its films provided increasing hydrophilicity when blended with several polymers. SEM showed homogeneous films, and water hydraulic permeability tests indicated some porosity in matrix films. Blending DNRL with HPMC or PVA and DBP or GLY produced films with the best potential for novel materials. FT-IR, DSC, and XRD studies indicated the compatibility of the blended ingredients. In conclusion, DNRL blends could be used suitably for medical and pharmaceutical applications.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301985y

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13379-13392

Titre :	Comparison of theory with experimental data for nanoclay-filled TPU/PP blend
Type de document :	texte imprimé
Auteurs :	Murugasamy Kannan, Auteur ; Suggu Bhagawan, Auteur ; Sabu Thomas, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13379-13392
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Nanoclay
Résumé :	The mechanical properties of thermoplastic polyurethane (TPU)/polypropylene (PP) blends were investigated with special reference to the effect of type of polyurethane (ester- or ether-based), blend ratio, compatibilizer, and sequence addition of nanoclay. Tensile strength, stress at different elongations, flexural modulus, and abrasion resistance were analyzed and correlated with morphology. Blends of nanoclay filled thermoplastic polyurethane (TPU)/polypropylene (PP) of various compositions were evaluated by dynamic mechanical properties such as storage modulus (E′), loss modulus (E″), and dissipation factor (tan δ), at a frequency of 10 Hz over a temperature range from −100 to 200 °C. Finally different theoretical models were used to compare the experimental results with theoretical predictions.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie3005397

[article] Comparison of theory with experimental data for nanoclay-filled TPU/PP blend [texte imprimé] / Murugasamy Kannan, Auteur ; Suggu Bhagawan, Auteur ; Sabu Thomas, Auteur . - 2012 . - pp. 13379-13392.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13379-13392

Mots-clés :	Nanoclay
Résumé :	The mechanical properties of thermoplastic polyurethane (TPU)/polypropylene (PP) blends were investigated with special reference to the effect of type of polyurethane (ester- or ether-based), blend ratio, compatibilizer, and sequence addition of nanoclay. Tensile strength, stress at different elongations, flexural modulus, and abrasion resistance were analyzed and correlated with morphology. Blends of nanoclay filled thermoplastic polyurethane (TPU)/polypropylene (PP) of various compositions were evaluated by dynamic mechanical properties such as storage modulus (E′), loss modulus (E″), and dissipation factor (tan δ), at a frequency of 10 Hz over a temperature range from −100 to 200 °C. Finally different theoretical models were used to compare the experimental results with theoretical predictions.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie3005397

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13366–13378

Titre :	Modeling of direct synthesis of hydrogen peroxide in a packed-bed reactor
Type de document :	texte imprimé
Auteurs :	Teuvo Kilpio, Auteur ; Pierdomenico Biasi, Auteur ; Alice Bittante, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13366–13378
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Hydrogen  peroxide
Résumé :	Direct synthesis of hydrogen peroxide from oxygen and hydrogen continues to be a research topic of high interest. It would be most desirable if this synthesis could be carried out in a continuous fixed-bed reactor in a safe way, with a catalyst providing both high selectivity and high productivity. This could significantly simplify the hydrogen peroxide production process and reduce both operating and investment costs. In the conventional anthraquinone-based production process, the hydrogenation and oxidation steps are carried out in separate reactors, and extraction is finally used for hydrogen peroxide recovery. Recirculation of large quantities of the multicomponent organic working solution takes place, and expensive filtration of the hydrogenation catalyst from this vast stream is required when a slurry reactor is used. The main benefit of the conventional process is that it is a well-proven and reliably operating technology. The most straightforward approach for the direct synthesis is to carry out the reaction between H2 and O2 on a heterogeneous catalyst, preferably Pd or Pd/Au catalyst, in a suitable solvent. Methanol is one of the most popular choices for the solvent because the solubilities of H2 and O2 in methanol are much larger than those in water. This article presents a modeling study for the direct synthesis of hydrogen peroxide with methanol as the solvent in a continuous three-phase reactor. The modeling study used data from an experimental study performed with a Pd/CeS catalyst in our laboratory reactor. The aim of the modeling was to provide insight into the physical and chemical phenomena occurring during the process. The reaction system was a challenging one, because both side reaction and decomposition reactions took place simultaneously with the highly desirable synthesis. The model was found to describe the experimental data from the fixed-bed reactor rather well. Particle diffusion was found to be most severe for the synthesis and oxidation reactions.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301919y

[article] Modeling of direct synthesis of hydrogen peroxide in a packed-bed reactor [texte imprimé] / Teuvo Kilpio, Auteur ; Pierdomenico Biasi, Auteur ; Alice Bittante, Auteur . - 2012 . - pp. 13366–13378.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13366–13378

Mots-clés :	Hydrogen  peroxide
Résumé :	Direct synthesis of hydrogen peroxide from oxygen and hydrogen continues to be a research topic of high interest. It would be most desirable if this synthesis could be carried out in a continuous fixed-bed reactor in a safe way, with a catalyst providing both high selectivity and high productivity. This could significantly simplify the hydrogen peroxide production process and reduce both operating and investment costs. In the conventional anthraquinone-based production process, the hydrogenation and oxidation steps are carried out in separate reactors, and extraction is finally used for hydrogen peroxide recovery. Recirculation of large quantities of the multicomponent organic working solution takes place, and expensive filtration of the hydrogenation catalyst from this vast stream is required when a slurry reactor is used. The main benefit of the conventional process is that it is a well-proven and reliably operating technology. The most straightforward approach for the direct synthesis is to carry out the reaction between H2 and O2 on a heterogeneous catalyst, preferably Pd or Pd/Au catalyst, in a suitable solvent. Methanol is one of the most popular choices for the solvent because the solubilities of H2 and O2 in methanol are much larger than those in water. This article presents a modeling study for the direct synthesis of hydrogen peroxide with methanol as the solvent in a continuous three-phase reactor. The modeling study used data from an experimental study performed with a Pd/CeS catalyst in our laboratory reactor. The aim of the modeling was to provide insight into the physical and chemical phenomena occurring during the process. The reaction system was a challenging one, because both side reaction and decomposition reactions took place simultaneously with the highly desirable synthesis. The model was found to describe the experimental data from the fixed-bed reactor rather well. Particle diffusion was found to be most severe for the synthesis and oxidation reactions.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301919y

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13354-13365

Titre :	New cationic linear copolymers and hydrogels of N-vinyl caprolactam and N-acryloyl-N-ethyl piperazine : Synthesis, reactivity, influence of external stimuli on the LCST and swelling properties
Type de document :	texte imprimé
Auteurs :	G. Roshan Deen, Auteur ; Eu Kiat Lim, Auteur ; Chin Hao Mah, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13354-13365
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Swelling  Chemical  reactivity
Résumé :	New cationic linear copolymers of N-vinyl caprolactam (VCL) and N-acryloyl-N'-ethyl piperazine (AcrNEP) were synthesized by thermal free-radical solution polymerization in dioxane at 75 °C. The chemical composition of the copolymers was determined by 1H NMR spectroscopy. The copolymers were water-soluble at all composition and exhibited lower critical solution temperature (LCST) behavior. The LCST was greatly influenced by the AcrNEP content, changes in pH, temperature, salt and surfactant concentration of the external medium. The copolymers were rich in AcrNEP content due to its higher reactivity over VCL. The reactivity of AcrNEP and VCL were determined by the extended Kelen―Tüdös method to be r1AcrNEP = 0.41 and r2VCL = 0.13. The distribution of monomer sequence in the polymer chain was estimated using the terminal copolymerization model and the maximum tendency to alternation (∼70%) was at 45 mol % of AcrNEP in the feed. The effect of polymer concentration in the range 0.02 to 20 wt % on the LCST behavior showed a rather exponential decrease with the effect being more significant in the dilute regime. Simple inorganic salts such as sodium chloride and sodium bromide showed a salting-out effect while sodium iodide showed a salting-in effect of the copolymers in water. The salting-out coefficient of sodium chloride and sodium bromide evaluated by the Sestchenow equation was 1.37 and 1.12 L mol―1, respectively. The salting trend followed the order Cl― > Br― > I―. The intrinsic viscosity behavior and second-virial coefficient of the copolymers in water and in sodium chloride solution was studied in detail. Cross-linked cationic hydrogels of VCL and AcrNEP with a flexible (N,N'-methylenebisacrylamide) and stiff (1,4-diacryloyl piperazine) chemical cross-linker were prepared. The gels were responsive to pH and temperature changes of external medium. The influence of cross-linker type on the properties of the gels in terms of stimulus response, water transport mechanism, diffusion, and adsorption of an anionic dye (Congo red) were studied in detail.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493630

[article] New cationic linear copolymers and hydrogels of N-vinyl caprolactam and N-acryloyl-N-ethyl piperazine : Synthesis, reactivity, influence of external stimuli on the LCST and swelling properties [texte imprimé] / G. Roshan Deen, Auteur ; Eu Kiat Lim, Auteur ; Chin Hao Mah, Auteur . - 2012 . - pp. 13354-13365.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13354-13365

Mots-clés :	Swelling  Chemical  reactivity
Résumé :	New cationic linear copolymers of N-vinyl caprolactam (VCL) and N-acryloyl-N'-ethyl piperazine (AcrNEP) were synthesized by thermal free-radical solution polymerization in dioxane at 75 °C. The chemical composition of the copolymers was determined by 1H NMR spectroscopy. The copolymers were water-soluble at all composition and exhibited lower critical solution temperature (LCST) behavior. The LCST was greatly influenced by the AcrNEP content, changes in pH, temperature, salt and surfactant concentration of the external medium. The copolymers were rich in AcrNEP content due to its higher reactivity over VCL. The reactivity of AcrNEP and VCL were determined by the extended Kelen―Tüdös method to be r1AcrNEP = 0.41 and r2VCL = 0.13. The distribution of monomer sequence in the polymer chain was estimated using the terminal copolymerization model and the maximum tendency to alternation (∼70%) was at 45 mol % of AcrNEP in the feed. The effect of polymer concentration in the range 0.02 to 20 wt % on the LCST behavior showed a rather exponential decrease with the effect being more significant in the dilute regime. Simple inorganic salts such as sodium chloride and sodium bromide showed a salting-out effect while sodium iodide showed a salting-in effect of the copolymers in water. The salting-out coefficient of sodium chloride and sodium bromide evaluated by the Sestchenow equation was 1.37 and 1.12 L mol―1, respectively. The salting trend followed the order Cl― > Br― > I―. The intrinsic viscosity behavior and second-virial coefficient of the copolymers in water and in sodium chloride solution was studied in detail. Cross-linked cationic hydrogels of VCL and AcrNEP with a flexible (N,N'-methylenebisacrylamide) and stiff (1,4-diacryloyl piperazine) chemical cross-linker were prepared. The gels were responsive to pH and temperature changes of external medium. The influence of cross-linker type on the properties of the gels in terms of stimulus response, water transport mechanism, diffusion, and adsorption of an anionic dye (Congo red) were studied in detail.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493630

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13346-13353

Titre :	Chitosan/functionalized multiwalled carbon nanotubes multilayer hollow microspheres prepared via layer-by-layer assembly technique
Type de document :	texte imprimé
Auteurs :	Chao Yang, Auteur ; Peng Liu, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13346-13353
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Microsphere  Multiple  layer
Résumé :	Novel multilayer hollow microspheres were fabricated via the layer-by-layer (LBL) assembly technique by the electrostatic interaction between the polycation chitosan (CHI) and the anion carboxyl-functionalized multiwalled carbon nanotubes (f-MWNTs) on sacrificial polystyrene sulfonate (PSS) microsphere templates. The successful stepwise growth of the CHI/f-MWNTs multilayers in different pH media was compared by zeta potential measurement and scanning electron microscopy (SEM) analysis. The morphologies of the hollow microspheres were characterized by transmission electron microscopy (TEM) and SEM. The swelling and collapse of the hollow microspheres occurred during the template removal by dissolution and the drying process. It was found that more f-MWNTs had been deposited onto the surface of the PSS microspheres at pH 3 than at pH 5, confirmed by SEM and thermogravimetric analysis (TGA). Furthermore, this result is consistent with the differences of the electrical conductivities of the hollow microspheres obtained from the different pH media. It is also found that in the etching process, the different etching reagents, such as DMF and toluene, obviously affected the electrical conductivity of the final hollow microspheres.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493629

[article] Chitosan/functionalized multiwalled carbon nanotubes multilayer hollow microspheres prepared via layer-by-layer assembly technique [texte imprimé] / Chao Yang, Auteur ; Peng Liu, Auteur . - 2012 . - pp. 13346-13353.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13346-13353

Mots-clés :	Microsphere  Multiple  layer
Résumé :	Novel multilayer hollow microspheres were fabricated via the layer-by-layer (LBL) assembly technique by the electrostatic interaction between the polycation chitosan (CHI) and the anion carboxyl-functionalized multiwalled carbon nanotubes (f-MWNTs) on sacrificial polystyrene sulfonate (PSS) microsphere templates. The successful stepwise growth of the CHI/f-MWNTs multilayers in different pH media was compared by zeta potential measurement and scanning electron microscopy (SEM) analysis. The morphologies of the hollow microspheres were characterized by transmission electron microscopy (TEM) and SEM. The swelling and collapse of the hollow microspheres occurred during the template removal by dissolution and the drying process. It was found that more f-MWNTs had been deposited onto the surface of the PSS microspheres at pH 3 than at pH 5, confirmed by SEM and thermogravimetric analysis (TGA). Furthermore, this result is consistent with the differences of the electrical conductivities of the hollow microspheres obtained from the different pH media. It is also found that in the etching process, the different etching reagents, such as DMF and toluene, obviously affected the electrical conductivity of the final hollow microspheres.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493629

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13339-13345

Titre :	Preparation, characterization and application of inorganic–organic hybrid polymers, poly-GPTS/M(CL)xO(OH)
Type de document :	texte imprimé
Auteurs :	Asgar Kayan, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13339-13345
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Preparation  inorganic  organic  Hybrid  polymers
Résumé :	Organically modified metal alkoxides were prepared from reactions between metal alkoxides and 1-benzoyl-cyclohexanol (BCHOH) and 3-pentenoic add (PAH) in alcohol at room temperature by sol—gel process. Then poly-GPTS was prepared by polymerization of GPTS with KO'Bu at 50 °C. After these stages, new hybrid materials Poly-GPTS/M(CL)x(O)/ OH (M = Ti, Zr, Al, CL= 1-benzoylcyclohexanolate (BCHO) and 3-pentenoate (PA), GPTS = 3-glycidyloxypropyltrimethoxysilane) were prepared from hydrolysis of mixtures of poly-GPTS and organically modified metal alkoxides in 1:1 mol ratio. The hydrolysis reactions were carried out with 0.1 molar HCl in 50 mL of alcohol. The characterizations of the hybrid materials were performed by a combination of elemental analysis, thermogravimetric measurements, and spectroscopic methods. After hydrolysis, it was seen that some of the BCHO ligands were removed from the hybrid materials under the studied conditions. To see the activity of hybrid materials as adsorbents, they were used for removal of lead ion from aqueous solution. This study showed that they were very good adsorbents for industrial usage.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301470k

[article] Preparation, characterization and application of inorganic–organic hybrid polymers, poly-GPTS/M(CL)xO(OH) [texte imprimé] / Asgar Kayan, Auteur . - 2012 . - pp. 13339-13345.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13339-13345

Mots-clés :	Preparation  inorganic  organic  Hybrid  polymers
Résumé :	Organically modified metal alkoxides were prepared from reactions between metal alkoxides and 1-benzoyl-cyclohexanol (BCHOH) and 3-pentenoic add (PAH) in alcohol at room temperature by sol—gel process. Then poly-GPTS was prepared by polymerization of GPTS with KO'Bu at 50 °C. After these stages, new hybrid materials Poly-GPTS/M(CL)x(O)/ OH (M = Ti, Zr, Al, CL= 1-benzoylcyclohexanolate (BCHO) and 3-pentenoate (PA), GPTS = 3-glycidyloxypropyltrimethoxysilane) were prepared from hydrolysis of mixtures of poly-GPTS and organically modified metal alkoxides in 1:1 mol ratio. The hydrolysis reactions were carried out with 0.1 molar HCl in 50 mL of alcohol. The characterizations of the hybrid materials were performed by a combination of elemental analysis, thermogravimetric measurements, and spectroscopic methods. After hydrolysis, it was seen that some of the BCHO ligands were removed from the hybrid materials under the studied conditions. To see the activity of hybrid materials as adsorbents, they were used for removal of lead ion from aqueous solution. This study showed that they were very good adsorbents for industrial usage.
ISSN :	0888-5885
En ligne :	http://pubs.acs.org/doi/abs/10.1021/ie301470k

[article] 
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13329-13338

Titre :	Understanding 2-ethanolamine degradation in postcombustion CO2 capture
Type de document :	texte imprimé
Auteurs :	Eirik F. Da Silva, Auteur ; Helene Lepaumier, Auteur ; Andreas Grimstvedt, Auteur
Année de publication :	2012
Article en page(s) :	pp. 13329-13338
Note générale :	Industrial chemistry
Langues :	Anglais (eng)
Mots-clés :	Carbon  dioxide
Résumé :	2-Ethanolamine (MEA) degradation has been studied under varying conditions of relevance to postcombustion CO2 capture. Degradation experiments performed in the laboratory were chosen to be representative of the conditions in a CO2 capture plant facility. The thermal degradation of MEA was investigated in closed-batch experiments at 135 °C at different loadings. MEA degradation was also studied in oxidative conditions without additives or by adding FeSO4/fly ash. These experiments were compared with three MEA campaigns performed in pilot plants at Tiller (Norway), Esbjerg (Denmark), and Longannet (U.K.). The same analytical procedures were used to identify and quantify the main degradation compounds. Mechanisms are also proposed to account for the observed degradation products. For the Tiller campaign 99.7% of nitrogen containing compounds in the liquid at the end of the campaign was accounted for by the solvent and quantified degradation products.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493627

[article] Understanding 2-ethanolamine degradation in postcombustion CO2 capture [texte imprimé] / Eirik F. Da Silva, Auteur ; Helene Lepaumier, Auteur ; Andreas Grimstvedt, Auteur . - 2012 . - pp. 13329-13338.
Industrial chemistry
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13329-13338

Mots-clés :	Carbon  dioxide
Résumé :	2-Ethanolamine (MEA) degradation has been studied under varying conditions of relevance to postcombustion CO2 capture. Degradation experiments performed in the laboratory were chosen to be representative of the conditions in a CO2 capture plant facility. The thermal degradation of MEA was investigated in closed-batch experiments at 135 °C at different loadings. MEA degradation was also studied in oxidative conditions without additives or by adding FeSO4/fly ash. These experiments were compared with three MEA campaigns performed in pilot plants at Tiller (Norway), Esbjerg (Denmark), and Longannet (U.K.). The same analytical procedures were used to identify and quantify the main degradation compounds. Mechanisms are also proposed to account for the observed degradation products. For the Tiller campaign 99.7% of nitrogen containing compounds in the liquid at the end of the campaign was accounted for by the solvent and quantified degradation products.
ISSN :	0888-5885
En ligne :	http://cat.inist.fr/?aModele=afficheN&cpsidt=26493627