High-pressure gas solubility in multicomponent solvent systems for hydroformylation. Part I: Carbon monoxide solubility

Vogelpohl, Christina; Brandenbusch, Christoph; Sadowski, Gabriele

doi:10.1016/j.supflu.2013.04.006

Cited by 34 publications

(37 citation statements)

References 51 publications

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“…The pure-component parameters of H 2 were determined [48] by fitting to binary VLE data in the systems H 2 + alkane (C 3 , C 7 , C 10 and C 20 ). We nevertheless decided to use these H 2 parameters as they were also applied in an ongoing research work on phase equilibria of syngas systems [47]. Furthermore, temperature-independent k ij values were used for most of the systems, while for modeling the solubility of CO and O 2 in [C 6 mim][Tf 2 N] temperature-dependent k ij s were used; a detailed discussion is given below.…”

Section: Epc-saft Correlationsmentioning

confidence: 99%

Modeling imidazolium-based ionic liquids with ePC-SAFT. Part II. Application to H2S and synthesis-gas components

Held

Sadowski

2014

Fluid Phase Equilibria

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a b s t r a c t ePC-SAFT was used to model the gas solubility in ionic liquids (ILs) ] (n = 2, 4, 6 and 8). For the ePC-SAFT modeling, each IL was considered to be completely dissociated into a cation and an anion. Each ion was modeled as a non-spherical species exerting repulsive, dispersive and Coulomb forces. CO, H 2 and O 2 were modeled as non-spherical molecules exerting repulsive and dispersive forces, and H 2 S was modeled as a non-spherical, associating molecule. ePC-SAFT reasonably predicts the gas solubility in the considered gas/IL mixtures. In order to describe the experimental gas solubilities quantitatively in a broad temperature and pressure range, one ion-specific binary interaction parameter between the IL-anion and the gas was applied, which was allowed to depend linearly on temperature.

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Section: Epc-saft Correlationsmentioning

confidence: 99%

Modeling imidazolium-based ionic liquids with ePC-SAFT. Part II. Application to H2S and synthesis-gas components

Held

Sadowski

2014

Fluid Phase Equilibria

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“…PC/Aldehydschwanzgruppe 0,026 [13] PC/Aldehydkopfgruppe -0,049 [13] Decan/Aldehydkopfgruppe 0,01 [13] CO/DMF 0,01 [28] CO/PC -0,1 [28] CO/Decan 0,089 [29] H 2 /Decan 0,101 [29] Mischungen aus einer polaren Komponente und einem Alkan. Die für die Modellierung dieser Systeme verwendeten temperaturunabhängigen Werte der binären Wechselwirkungsparameter k ij sind in Tab.…”

Section: Modellierung Von Binären Stoffsystemenunclassified

“…Die Systeme CO/DMF und CO/PC wurden bereits in einer vorherigen Arbeit experimentell untersucht und in [28] vorgestellt. der Synthesegaskomponenten in den jeweiligen flüssigen Komponenten des TML-Systems beschreiben zu können.…”

Section: Modellierung Von Co-gaslöslichkeiten In Dmf Und Pcunclassified

“…Für die Modellierung der Gaslöslichkeiten in reinen Lösungsmitteln wurde der binäre Wechselwirkungsparameter k ij an experimentelle Daten angepasst. Vogelpohl et al [28] haben gezeigt, dass bei einem Druck von 10 MPa und einer Temperatur von 377 K weniger als 6 Mol-% CO in DMF und PC gelöst werden. Es zeigte sich, dass die Löslichkeit von CO in beiden Lösungsmitteln von der Temperatur abhängt.…”

Section: Modellierung Von Co-gaslöslichkeiten In Dmf Und Pcunclassified

“…Die Systeme CO/DMF und CO/PC wurden bereits in einer vorherigen Arbeit experimentell untersucht und in [28] vorgestellt. Es konnte auch bereits in [28] gezeigt werden, dass die PCP-SAFT Zustandsgleichung die Temperaturabhängigkeit der Gaslöslichkeit von CO in den beiden Lösungsmitteln qualitativ richtig wiedergibt. Anders als bei anderen Gasen wie beispielsweise CO 2 [31], Ethen und Ethan [32] in DMF nimmt die Löslichkeit des CO allerdings mit steigender Temperatur zu anstatt sich zu verringern (s. a. Abb.…”

Section: Modellierung Von Co-gaslöslichkeiten In Dmf Und Pcunclassified

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Simultaneous Modeling of Phase Equilibria and Interfacial Properties Using the PCP‐SAFT Model

Schäfer

Vogelpohl

Sadowski

et al. 2013

Chemie Ingenieur Technik

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Am Beispiel der Hydroformylierung von Olefinen wurde die Modellierung von temperaturgesteuerten Lösungsmittelsystemen untersucht. Dazu werden Informationen über Flüssig/flüssig-und Gas/flüssig-Gleichgewichte sowie Grenzflächeneigenschaften benötigt. Es konnte gezeigt werden, dass die Perturbed Chain Polar Statistical Associating Fluid Theory (PCP-SAFT) in Kombination mit der Dichtegradiententheorie ein geeignetes Modellierungswerkzeug hierfür ist. Die Beschreibung der unterschiedlichen thermodynamischen Eigenschaften erfolgte mit einheitlichen Parametersätzen. Auch experimentelle Werte, die nicht bei der Parameteranpassung einbezogen wurden, konnten erfolgreich wiedergegeben werden. Somit ist eine zuverlässige Extrapolation auf nicht vermessene thermodynamische Zustände möglich ist.Liquid-liquid-und gas-liquid equilibria data as well as information on interfacial properties are needed to investigate the applicability of thermomorphic solvent systems to the hydroformylation of olefins. The perturbed chain polar statistical associating fluid theory (PCP-SAFT) combined with the density gradient theory was shown to be highly appropriate to calculate these data. Only one set of parameters for each component was necessary to describe the different thermodynamic properties. Thereby, also experimental data which were not involved in parameter fitting were reproduced successfully.That is, the modeling tool can be applied to reliably generate data for experimentally unexplored thermodynamic states.

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Predicting solvent effects on the 1‐dodecene hydroformylation reaction equilibrium

et al. 2017

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This work investigates solvent effects on the reaction equilibrium of the 1-dodecene hydroformylation in a decane/N,N-dimethylformamide solvent system. 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 (PC-SAFT), 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.

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High-pressure gas solubility in multicomponent solvent systems for hydroformylation. Part I: Carbon monoxide solubility

Cited by 34 publications

References 51 publications

Modeling imidazolium-based ionic liquids with ePC-SAFT. Part II. Application to H2S and synthesis-gas components

Modeling imidazolium-based ionic liquids with ePC-SAFT. Part II. Application to H2S and synthesis-gas components

Simultaneous Modeling of Phase Equilibria and Interfacial Properties Using the PCP‐SAFT Model

Predicting solvent effects on the 1‐dodecene hydroformylation reaction equilibrium

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