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Gabriele Sadowski - One of the best experts on this subject based on the ideXlab platform.
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Predicting Solvent Effects on the 1-Dodecene Hydroformylation Reaction Equilibrium
AIChE Journal, 2017Co-Authors: Max Lemberg, Gabriele Sadowski, Christof Hamel, Martin Gerlach, Emilija Kohls, Matthias Stein, Andreas Seidel-morgensternAbstract:Solvent effects on the reaction equilibrium of the 1-Dodecene hydroformylation in a decane/N,N-dimethylformamide solvent system is investigated. The reaction was performed at different decane/N,N-dimethylformamide ratios and at temperatures between 368 K and 388 K. The equilibrium concentrations of all reactants and products were determined experimentally. The enthalpy and Gibbs energy of this reaction at the ideal-gas standard state were determined by quantum-chemical calculations in good agreement with literature data. Moreover, quantum-chemically calculated standard Gibbs energies of reaction at infinite dilution in liquid decane/DMF-solvent mixtures allowed a qualitative prediction of the solvent effect on the equilibrium concentrations. Based on the standard Gibbs energy of reaction at the ideal-gas standard state and on fugacity coefficients calculated using the Perturbed-Chain Statistical Associating Fluid Theory, the equilibrium concentrations of reactants and products for the 1-Dodecene hydroformylation performed in decane/N,N-dimethylformamide mixtures of different compositions could be predicted in very good agreement with experimental data. © 2017 American Institute of Chemical Engineers AIChE J, 63: 4576–4585, 2017
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high pressure gas solubility in multicomponent solvent systems for hydroformylation part ii syngas solubility
Journal of Supercritical Fluids, 2014Co-Authors: Christina Vogelpohl, Christoph Brandenbusch, Gabriele SadowskiAbstract:Abstract High-pressure solubility of syngas with a molar ratio of hydrogen (H 2 ) and carbon monoxide (CO) of 1:1 was investigated in various solvents like n -decane, dimethylformamide (DMF), 1-Dodecene and n -dodecanal as well as in mixtures of n -decane and DMF and in a mixture of 1-Dodecene, n -dodecanal, n -decane and DMF at temperatures between 302 K and 367 K and at pressures of up to 14 MPa. Moreover, the H 2 solubility in 1-Dodecene and n -dodecanal was measured in the same pressure and temperature range. The solubility measurements were performed in a high-pressure volume-variable view cell using a visual synthetic method. For modeling and prediction of the gas solubility (H 2 , CO, and syngas (H 2 /CO)) in the considered solvents, the Perturbed Chain Statistical Associating Fluid Theory (PC-SAFT) was used. The systems containing one gas (H 2 or CO) and one solvent were modeled accurately by applying temperature-independent binary interaction parameters ( k ij 's). These k ij 's were used to predict the syngas solubility in pure solvents and their mixtures without further adjustments. The k ij between H 2 and CO was always set to zero. The results showed that PC-SAFT is able to predict the syngas solubility in pure solvents with an average relative deviation of 3.1–12.0%. Syngas solubility in the n -decane/DMF mixture was predicted with a deviation of 7.2%.
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high pressure gas solubility in multicomponent solvent systems for hydroformylation part i carbon monoxide solubility
Journal of Supercritical Fluids, 2013Co-Authors: Christina Vogelpohl, Christoph Brandenbusch, Gabriele SadowskiAbstract:Abstract High-pressure gas-solubility data of carbon monoxide (CO) in various solvents like n-hexane, propylene carbonate, dimethylformamide, 1-Dodecene, n-dodecanal and n/iso-tridecanal was measured for temperatures between 295 K and 364 K and pressures up to 17 MPa. The experiments were performed in a high-pressure variable-volume view cell applying the synthetic method. The binary systems investigated were correlated using the perturbed chain statistical associating fluid theory (PC-SAFT). A temperature-independent binary interaction parameter kij was fitted to solubility data. Based on this, to CO solubility in mixtures of n-dodecanal and 1-Dodecene with various molar compositions of the two liquids (3:1, 1:1, 1:3) were predicted. CO-solubility measurements for these systems confirmed that PC-SAFT is able to accurately predict the ternary data based on the knowledge of the binary subsystems, only.
Najet Yagoubi - One of the best experts on this subject based on the ideXlab platform.
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phase equilibrium measurements and thermodynamic modeling of binary mixtures containing a diesel compound n dodecane biodiesel compounds ethyl dodecanoate and ethyl octanoate
The Journal of Chemical Thermodynamics, 2017Co-Authors: Samy Chabane, Mokhtar Benziane, Kamel Khimeche, Saeda Didaoui, Ilham Mokbel, Djalal Trache, Jacques Jose, Najet YagoubiAbstract:Abstract The vapor pressures of two binary systems ethyl dodecanoate (1) + n-dodecane (2) and ethyl octanoate (1) + n-dodecane (2), were measured by means of a static apparatus at temperatures between 373.15 K and 453.15 K. The data were correlated with the Antoine equation. From these data, the molar excess Gibbs energies GE were obtained with Barker’s method and fitted to the Redlich-Kister equation. The binary mixture (ethyl octanoate (1) + n-dodecane (2)) exhibits maximum azeotropic behavior. Positive values of the excess Gibbs energy are obtained for all the investigated constant temperatures and over the whole composition range. The data were also correlated by using Wilson equation and good results were obtained in the prediction of the total pressure and thermodynamic excess properties; however deviations were observed with respect to the experimental and predicted GE, using modified UNIFAC (Dortmund) group contribution model. Additionally, the NRTL model was applied to regress the experimental GE. The investigated systems were successfully represented by the NRTL model.
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Phase equilibrium measurements and thermodynamic modeling of binary mixtures containing a diesel compound n-dodecane + biodiesel compounds: Ethyl dodecanoate and ethyl octanoate
The Journal of Chemical Thermodynamics, 2017Co-Authors: Samy Chabane, Mokhtar Benziane, Kamel Khimeche, Saeda Didaoui, Ilham Mokbel, Djalal Trache, Jacques Jose, Najet YagoubiAbstract:Abstract The vapor pressures of two binary systems ethyl dodecanoate (1) + n-dodecane (2) and ethyl octanoate (1) + n-dodecane (2), were measured by means of a static apparatus at temperatures between 373.15 K and 453.15 K. The data were correlated with the Antoine equation. From these data, the molar excess Gibbs energies GE were obtained with Barker’s method and fitted to the Redlich-Kister equation. The binary mixture (ethyl octanoate (1) + n-dodecane (2)) exhibits maximum azeotropic behavior. Positive values of the excess Gibbs energy are obtained for all the investigated constant temperatures and over the whole composition range. The data were also correlated by using Wilson equation and good results were obtained in the prediction of the total pressure and thermodynamic excess properties; however deviations were observed with respect to the experimental and predicted GE, using modified UNIFAC (Dortmund) group contribution model. Additionally, the NRTL model was applied to regress the experimental GE. The investigated systems were successfully represented by the NRTL model.
Sabine Enders - One of the best experts on this subject based on the ideXlab platform.
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Phase behavior of systems containing Genapol X080®+technical 1-Dodecene+water compared with the phase behavior of pure C12E8+pure 1-Dodecene+water
Chemical Engineering Science, 2014Co-Authors: Philipp Schrader, Christian Paasche, Sabine EndersAbstract:Abstract Usually, phase equilibrium measurements are performed with pure substances. On the other hand, in technical applications, technical grade substances are used. In this work, the differences in the phase behaviors of these two grades were investigated. The phase behavior of technical grade, nonionic surfactant Genapol X080+technical 1-Dodecene+water was studied and compared to the phase behavior of the pure compound. First, binary subsystems (technical 1-Dodecene+water; technical surfactant Genapol X080 ® +water; technical 1-Dodecene+technical surfactant Genapol X080 ® ) were studied. The solubility of water in technical 1-Dodecene is slightly higher than the solubility of water in pure 1-Dodecene. The cloud point curves of technical aqueous surfactant solutions and solutions made from pure surfactant show extreme differences in temperature and shape. The phase behavior of the ternary system was intensively studied visually by measuring Kahlweit's fish at a constant oil/water ratio ( α =0.5). Tie lines were measured at temperatures between 30 °C and 90 °C at 10 °C intervals. The results were compared to the measured tie lines in a system containing pure substances. The raw material's purity has an enormous influence on phase change temperatures. For the first time, a 4-phase liquid equilibrium was observed in a system containing technical grade substances. Furthermore, the solubility of the surfactant was compared at nearly constant feed concentrations in the aqueous and 1-Dodecene-rich phases.
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Phase behavior of the water+nonionic surfactant (C12E8)+1-Dodecene ternary system across a wide temperature range
Chemical Engineering Science, 2013Co-Authors: Philipp Schrader, Andres Culaguin-chicaroux, Sabine EndersAbstract:Abstract This manuscript is the first report that discusses the phase behavior of a ternary system composed of water, nonionic surfactant C 12 E 8 , and 1-Dodecene. The phase behavior (Kahlweit fish and tie lines at different temperatures) of this ternary system was investigated based on the phase behavior of the water+C 12 E 8 , water+1-Dodecene and C 12 E 8 +1-Dodecene binary subsystems. Novel experimental liquid–liquid equilibrium data are presented for the three corresponding subsystems. The data obtained for the water+C 12 E 8 system was compared with data from the literature. The phase prism of the ternary system was measured over a wide temperature range using several analytical methods (Karl Fischer titration and HPLC). The general phase behavior is very similar to the well-known phase behavior of water +nonionic surfactant+alkane systems. Classical Winsor-type phase behavior was established within the ternary system depending on the temperature. At 354.15 K, a middle-phase microemulsion, which contained 1-Dodecene and water mass fractions of approximately 0.2 and 0.6, was found. This phase behavior can be exploited for chemical reactions, such as the hydroformylation of 1-Dodecene to yield 1-tridecanal through the use of the water-soluble and very expensive Rh catalyst at temperatures at which the middle-phase microemulsion exists.
Christina Vogelpohl - One of the best experts on this subject based on the ideXlab platform.
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high pressure gas solubility in multicomponent solvent systems for hydroformylation part ii syngas solubility
Journal of Supercritical Fluids, 2014Co-Authors: Christina Vogelpohl, Christoph Brandenbusch, Gabriele SadowskiAbstract:Abstract High-pressure solubility of syngas with a molar ratio of hydrogen (H 2 ) and carbon monoxide (CO) of 1:1 was investigated in various solvents like n -decane, dimethylformamide (DMF), 1-Dodecene and n -dodecanal as well as in mixtures of n -decane and DMF and in a mixture of 1-Dodecene, n -dodecanal, n -decane and DMF at temperatures between 302 K and 367 K and at pressures of up to 14 MPa. Moreover, the H 2 solubility in 1-Dodecene and n -dodecanal was measured in the same pressure and temperature range. The solubility measurements were performed in a high-pressure volume-variable view cell using a visual synthetic method. For modeling and prediction of the gas solubility (H 2 , CO, and syngas (H 2 /CO)) in the considered solvents, the Perturbed Chain Statistical Associating Fluid Theory (PC-SAFT) was used. The systems containing one gas (H 2 or CO) and one solvent were modeled accurately by applying temperature-independent binary interaction parameters ( k ij 's). These k ij 's were used to predict the syngas solubility in pure solvents and their mixtures without further adjustments. The k ij between H 2 and CO was always set to zero. The results showed that PC-SAFT is able to predict the syngas solubility in pure solvents with an average relative deviation of 3.1–12.0%. Syngas solubility in the n -decane/DMF mixture was predicted with a deviation of 7.2%.
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high pressure gas solubility in multicomponent solvent systems for hydroformylation part i carbon monoxide solubility
Journal of Supercritical Fluids, 2013Co-Authors: Christina Vogelpohl, Christoph Brandenbusch, Gabriele SadowskiAbstract:Abstract High-pressure gas-solubility data of carbon monoxide (CO) in various solvents like n-hexane, propylene carbonate, dimethylformamide, 1-Dodecene, n-dodecanal and n/iso-tridecanal was measured for temperatures between 295 K and 364 K and pressures up to 17 MPa. The experiments were performed in a high-pressure variable-volume view cell applying the synthetic method. The binary systems investigated were correlated using the perturbed chain statistical associating fluid theory (PC-SAFT). A temperature-independent binary interaction parameter kij was fitted to solubility data. Based on this, to CO solubility in mixtures of n-dodecanal and 1-Dodecene with various molar compositions of the two liquids (3:1, 1:1, 1:3) were predicted. CO-solubility measurements for these systems confirmed that PC-SAFT is able to accurately predict the ternary data based on the knowledge of the binary subsystems, only.
Andreas Seidel-morgenstern - One of the best experts on this subject based on the ideXlab platform.
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Predicting Solvent Effects on the 1-Dodecene Hydroformylation Reaction Equilibrium
AIChE Journal, 2017Co-Authors: Max Lemberg, Gabriele Sadowski, Christof Hamel, Martin Gerlach, Emilija Kohls, Matthias Stein, Andreas Seidel-morgensternAbstract:Solvent effects on the reaction equilibrium of the 1-Dodecene hydroformylation in a decane/N,N-dimethylformamide solvent system is investigated. The reaction was performed at different decane/N,N-dimethylformamide ratios and at temperatures between 368 K and 388 K. The equilibrium concentrations of all reactants and products were determined experimentally. The enthalpy and Gibbs energy of this reaction at the ideal-gas standard state were determined by quantum-chemical calculations in good agreement with literature data. Moreover, quantum-chemically calculated standard Gibbs energies of reaction at infinite dilution in liquid decane/DMF-solvent mixtures allowed a qualitative prediction of the solvent effect on the equilibrium concentrations. Based on the standard Gibbs energy of reaction at the ideal-gas standard state and on fugacity coefficients calculated using the Perturbed-Chain Statistical Associating Fluid Theory, the equilibrium concentrations of reactants and products for the 1-Dodecene hydroformylation performed in decane/N,N-dimethylformamide mixtures of different compositions could be predicted in very good agreement with experimental data. © 2017 American Institute of Chemical Engineers AIChE J, 63: 4576–4585, 2017
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Model-based identification and experimental validation of the optimal reaction route for the hydroformylation of 1-Dodecene
Industrial & Engineering Chemistry Research, 2015Co-Authors: Benjamin Hentschel, Gregor Kiedorf, Christof Hamel, Andreas Seidel-morgenstern, Martin Gerlach, Hannsjörg Freund, Kai SundmacherAbstract:Previously developed kinetic and dynamic models of the hydroformylation of 1-Dodecene in a thermomorphic multicomponent solvent system (TMS), consisting of DMF, n-decane, and hydroformylation produ...
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Analysis of the reaction network for the Rh-catalyzed hydroformylation of 1-Dodecene in a thermomorphic multicomponent solvent system
Applied Catalysis A-general, 2013Co-Authors: Jens Markert, Gregor Kiedorf, Arno Behr, Yvonne Brunsch, Thomas Munkelt, Christof Hamel, Andreas Seidel-morgensternAbstract:Abstract The hydroformylation of 1-Dodecene was studied using Rh(acac)(CO) 2 and a ligand as a catalyst in a thermomorphic multicomponent solvent (TMS) system consisting of N , N -dimethylformamide, decane and the olefin. High n-aldehyde/iso-aldehydes ratios were obtained with the bidentate phosphite ligand biphephos. In systematic preliminary investigations suitable catalyst/ligand-ratios and catalyst concentrations were determined. In order to derive a simplified reaction network, semi-batch experiments were performed measuring responses to perturbations of pressure and feed composition. From the results obtained the main branches of the reaction network could be identified comprising also isomerizations and hydrogenations of n- and iso-dodecenes. For this simplified reaction network a catalytic cycle is suggested providing the basis for the formulation of a more detailed mechanistic kinetic model.
