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Dynamic thermodynamics with internal energy, volume, and amount of moles as states / A. R. J. Arendsen in Industrial & engineering chemistry research, Vol. 48 N° 6 (Mars 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 6 (Mars 2009) . - pp. 3167–3176 Titre : Dynamic thermodynamics with internal energy, volume, and amount of moles as states : application to liquefied gas tank Type de document : texte imprimé Auteurs : A. R. J. Arendsen, Auteur ; G. F. Versteeg, Auteur Année de publication : 2009 Article en page(s) : pp. 3167–3176 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Dynamic  models  Redlich-Kwong  cubic  equation  of  state  Peng-Robinson  cubic  equation  of  state Résumé : Dynamic models for process design, optimization, and control usually solve a set of heat and/or mass balances as a function of time and/or position in the process. To obtain more robust dynamic models and to minimize the amount of assumptions, internal energy, volume, and amount of moles are chosen as states for the conservation laws of the dynamic model. Temperature, pressure, and the amount and composition of the phases are calculated on the basis of these states at every time step. The Redlich−Kwong and Peng−Robinson (RK-PR) cubic equation of state is used as the thermodynamic model. This study describes the aspects of this approach and additionally gives a wide view over the whole internal energy and volume surface in specific phase diagrams. A complete separation between the dynamic balance model and the thermodynamic model is achieved. Several examples show the application of this approach for a liquefied gas tank and demonstrate that the method is applicable to one and two phases in a wide temperature and pressure range, from liquid and/or gas phase to supercritical conditions. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie801273a [article] Dynamic thermodynamics with internal energy, volume, and amount of moles as states : application to liquefied gas tank [texte imprimé] / A. R. J. Arendsen, Auteur ; G. F. Versteeg, Auteur . - 2009 . - pp. 3167–3176. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 6 (Mars 2009) . - pp. 3167–3176 Mots-clés : Dynamic  models  Redlich-Kwong  cubic  equation  of  state  Peng-Robinson  cubic  equation  of  state Résumé : Dynamic models for process design, optimization, and control usually solve a set of heat and/or mass balances as a function of time and/or position in the process. To obtain more robust dynamic models and to minimize the amount of assumptions, internal energy, volume, and amount of moles are chosen as states for the conservation laws of the dynamic model. Temperature, pressure, and the amount and composition of the phases are calculated on the basis of these states at every time step. The Redlich−Kwong and Peng−Robinson (RK-PR) cubic equation of state is used as the thermodynamic model. This study describes the aspects of this approach and additionally gives a wide view over the whole internal energy and volume surface in specific phase diagrams. A complete separation between the dynamic balance model and the thermodynamic model is achieved. Several examples show the application of this approach for a liquefied gas tank and demonstrate that the method is applicable to one and two phases in a wide temperature and pressure range, from liquid and/or gas phase to supercritical conditions. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie801273a

Reaction from dimethyl carbonate (DMC) to diphenyl carbonate (DPC). 2. / J. Haubrock ; W. Wermink ; G. F. Versteeg in Industrial & engineering chemistry research, Vol. 47 n°24 (Décembre 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 n°24 (Décembre 2008) . - p. 9862–9870 Titre : Reaction from dimethyl carbonate (DMC) to diphenyl carbonate (DPC). 2. : kinetics of the reactions from DMC via methyl phenyl carbonate to DPC Type de document : texte imprimé Auteurs : J. Haubrock, Auteur ; W. Wermink, Auteur ; G. F. Versteeg, Auteur Année de publication : 2009 Article en page(s) : p. 9862–9870 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Carbonate Résumé : The kinetics of the reaction of dimethyl carbonate (DMC) and phenol to methyl phenyl carbonate (MPC) and the subsequent disproportion and transesterification reaction of methyl phenyl carbonate (MPC) to diphenyl carbonate (DPC) have been studied. Experiments were carried out in a closed batch reactor in the temperature range from 160 to 200 °C for initial reactant ratios of DMC/phenol from 0.25 to 3 and varying catalyst (titanium-(n-butoxide)) concentrations. The concept of a closed, ideally stirred, isothermal batch reactor incorporating an activity based reaction rate model has been used to fit kinetic parameters to the experimental data taking into account the catalyst concentration, the initial reactant ratio DMC/phenol and the temperature. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071176d [article] Reaction from dimethyl carbonate (DMC) to diphenyl carbonate (DPC). 2. : kinetics of the reactions from DMC via methyl phenyl carbonate to DPC [texte imprimé] / J. Haubrock, Auteur ; W. Wermink, Auteur ; G. F. Versteeg, Auteur . - 2009 . - p. 9862–9870. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°24 (Décembre 2008) . - p. 9862–9870 Mots-clés : Carbonate Résumé : The kinetics of the reaction of dimethyl carbonate (DMC) and phenol to methyl phenyl carbonate (MPC) and the subsequent disproportion and transesterification reaction of methyl phenyl carbonate (MPC) to diphenyl carbonate (DPC) have been studied. Experiments were carried out in a closed batch reactor in the temperature range from 160 to 200 °C for initial reactant ratios of DMC/phenol from 0.25 to 3 and varying catalyst (titanium-(n-butoxide)) concentrations. The concept of a closed, ideally stirred, isothermal batch reactor incorporating an activity based reaction rate model has been used to fit kinetic parameters to the experimental data taking into account the catalyst concentration, the initial reactant ratio DMC/phenol and the temperature. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071176d

Reaction from dimethyl carbonate to diphenyl carbonate. 1 / J. Haubrock ; M. Raspe ; G. F. Versteeg in Industrial & engineering chemistry research, Vol. 47 n°24 (Décembre 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 n°24 (Décembre 2008) . - p. 9854–9861 Titre : Reaction from dimethyl carbonate to diphenyl carbonate. 1 : experimental determination of the chemical equilibria Type de document : texte imprimé Auteurs : J. Haubrock, Auteur ; M. Raspe, Auteur ; G. F. Versteeg, Auteur Année de publication : 2009 Article en page(s) : p. 9854–9861 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Carbonate  diphényle  Carbonate Résumé : New experimental equilibrium data of the reaction of dimethyl carbonate (DMC) and phenol to methyl phenyl carbonate (MPC) and the subsequent disproportion and transesterification reaction of MPC to diphenyl carbonate (DPC) are presented and interpreted in terms of the reaction equilibrium coefficients. Experiments have been carried out in the temperature range between 160 and 200 °C and for initial reactant ratios of DMC/phenol from 0.25 to 3. By employing activities instead of “only” mole fractions in the calculation of the reaction equilibrium coefficients, the influence on the reactant ratio DMC/phenol on the derived equilibrium values for the reaction of DMC to MPC could be reduced, especially for temperatures of 160 °C. The activity based equilibrium coefficient for the transesterification reaction from MPC with phenol to DPC and methanol is constant within experimental uncertainty and, therefore, largely independent of the initial reactant ratio DMC/phenol at temperatures of 160 and 180 °C. The temperature dependence of the equilibrium coefficients Ka,1 and Ka,2 has been fitted by applying the well-known Van’t Hoff equation, resulting in the expressions ln Ka,1 = −2702/T[K] + 0.175 and ln Ka,2 = −2331/T[K] − 2.59. It has been demonstrated that these equations have fair, in the case of ln Ka,1, and excellent, in the case of ln Ka,2, predictive capabilities, even for experimental conditions that deviate significantly from those used in this study. Hence, it is expected that the derived temperature dependent correlations for Ka,1 and Ka,2 based on activities can be used in reactive distillation models to assess different process configurations in the manufacture of DPC starting from DMC and phenol. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie0711170 [article] Reaction from dimethyl carbonate to diphenyl carbonate. 1 : experimental determination of the chemical equilibria [texte imprimé] / J. Haubrock, Auteur ; M. Raspe, Auteur ; G. F. Versteeg, Auteur . - 2009 . - p. 9854–9861. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°24 (Décembre 2008) . - p. 9854–9861 Mots-clés : Carbonate  diphényle  Carbonate Résumé : New experimental equilibrium data of the reaction of dimethyl carbonate (DMC) and phenol to methyl phenyl carbonate (MPC) and the subsequent disproportion and transesterification reaction of MPC to diphenyl carbonate (DPC) are presented and interpreted in terms of the reaction equilibrium coefficients. Experiments have been carried out in the temperature range between 160 and 200 °C and for initial reactant ratios of DMC/phenol from 0.25 to 3. By employing activities instead of “only” mole fractions in the calculation of the reaction equilibrium coefficients, the influence on the reactant ratio DMC/phenol on the derived equilibrium values for the reaction of DMC to MPC could be reduced, especially for temperatures of 160 °C. The activity based equilibrium coefficient for the transesterification reaction from MPC with phenol to DPC and methanol is constant within experimental uncertainty and, therefore, largely independent of the initial reactant ratio DMC/phenol at temperatures of 160 and 180 °C. The temperature dependence of the equilibrium coefficients Ka,1 and Ka,2 has been fitted by applying the well-known Van’t Hoff equation, resulting in the expressions ln Ka,1 = −2702/T[K] + 0.175 and ln Ka,2 = −2331/T[K] − 2.59. It has been demonstrated that these equations have fair, in the case of ln Ka,1, and excellent, in the case of ln Ka,2, predictive capabilities, even for experimental conditions that deviate significantly from those used in this study. Hence, it is expected that the derived temperature dependent correlations for Ka,1 and Ka,2 based on activities can be used in reactive distillation models to assess different process configurations in the manufacture of DPC starting from DMC and phenol. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie0711170

Solubility of carbon dioxide and hydrogen sulfide in aqueous n-methyldiethanolamine solutions / P. J. G. Huttenhuis in Industrial & engineering chemistry research, Vol. 48 N° 8 (Avril 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 8 (Avril 2009) . - pp. 4051–4059 Titre : Solubility of carbon dioxide and hydrogen sulfide in aqueous n-methyldiethanolamine solutions Type de document : texte imprimé Auteurs : P. J. G. Huttenhuis, Auteur ; N. J. Agrawal, Auteur ; G. F. Versteeg, Auteur Année de publication : 2009 Article en page(s) : pp. 4051–4059 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : H2S  CO2  Aqueous  N-methyldiethanol  amine  solutions  Methane  pressures  Electrolyte  equation  of  state Résumé : In this work, 72 new experimental solubility data points for H2S and CO2 mixtures in aqueous N-methyldiethanol amine (MDEA) solutions at different methane partial pressures (up to 69 bara) are presented. They are correlated using an electrolyte equation of state (E-EOS) thermodynamic model. This model has already been used to estimate the CO2 solubility in aqueous MDEA (Huttenhuis et al. Fluid Phase Equilib. 2008, 264, 99−112) and the H2S solubility in aqueous MDEA (Huttenhuis et al. Int. J. Oil, Gas Coal Technol. 2008, 1, 399−424). Here, the model is further extended to predict the behavior of CO2 and H2S when they are present simultaneously in aqueous MDEA. The application of an equation of state is a new development for this type of system, i.e., of acid-gas−amine systems. The molecular interactions are described by Schwarzentruber et al.’s modification of the Redlich−Kwong−Soave equation of state, with terms added to account for ionic interactions in the liquid phase. The model is used to describe acid-gas solubility data for the CO2−H2S−MDEA−H2O system reported in the open literature and experimental data reported here for the CO2−H2S−MDEA−H2O−CH4 system. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie801336j [article] Solubility of carbon dioxide and hydrogen sulfide in aqueous n-methyldiethanolamine solutions [texte imprimé] / P. J. G. Huttenhuis, Auteur ; N. J. Agrawal, Auteur ; G. F. Versteeg, Auteur . - 2009 . - pp. 4051–4059. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 8 (Avril 2009) . - pp. 4051–4059 Mots-clés : H2S  CO2  Aqueous  N-methyldiethanol  amine  solutions  Methane  pressures  Electrolyte  equation  of  state Résumé : In this work, 72 new experimental solubility data points for H2S and CO2 mixtures in aqueous N-methyldiethanol amine (MDEA) solutions at different methane partial pressures (up to 69 bara) are presented. They are correlated using an electrolyte equation of state (E-EOS) thermodynamic model. This model has already been used to estimate the CO2 solubility in aqueous MDEA (Huttenhuis et al. Fluid Phase Equilib. 2008, 264, 99−112) and the H2S solubility in aqueous MDEA (Huttenhuis et al. Int. J. Oil, Gas Coal Technol. 2008, 1, 399−424). Here, the model is further extended to predict the behavior of CO2 and H2S when they are present simultaneously in aqueous MDEA. The application of an equation of state is a new development for this type of system, i.e., of acid-gas−amine systems. The molecular interactions are described by Schwarzentruber et al.’s modification of the Redlich−Kwong−Soave equation of state, with terms added to account for ionic interactions in the liquid phase. The model is used to describe acid-gas solubility data for the CO2−H2S−MDEA−H2O system reported in the open literature and experimental data reported here for the CO2−H2S−MDEA−H2O−CH4 system. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie801336j