Experiment and model for solubility of CO2 in alkanes with ethyl acetate as cosolvent

Gao, Yahui; Shang, Qiaoyan

doi:10.1016/j.jct.2022.106741

Cited by 4 publications

(1 citation statement)

References 43 publications

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“…Thus, electrolyte PC-SAFT (ePC-SAFT) advanced was developed, which contains a modified Born term to account for the concentration-dependent dielectric-induced solvation of the ions . This model shows predictive capabilities concerning CO 2 solubility. − Moreover, ePC-SAFT advanced was also successfully applied in previous works to model solid–liquid equilibria (SLE) of electrolytes in organic solvents, cf., Pabsch et al , In the literature, several works experimentally investigated the CO 2 solubility in organic solvents, such as alcohols, acids, and esters. − However, the CO 2 solubility in solvent mixtures containing electrolytes is scarcely reported in the literature.…”

Section: Introductionmentioning

confidence: 99%

Influence of Solvents and Salts on CO₂ Solubility and the Impact on an Esterification Reaction

Schick,

Chen,

Hellfajer

et al. 2023

J. Chem. Eng. Data

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The influence of solvents and salts on the CO 2 solubility and the impact on esterification reaction kinetics and equilibrium are of particular interest, e.g., for the esterification of acetic acid with ethanol under the influence of CO 2 , N-methyl-2pyrrolidone (NMP), or electrolytes. In this work, the equation of state (EOS) electrolyte Perturbed-Chain Statistical Associating Fluid Theory (ePC-SAFT advanced) was first applied to predict the CO 2 solubility in solvent mixtures containing NMP and water with additional electrolytes (NaCl, CsCl). New experimental data on the CO 2 solubility in electrolyte solutions were measured by two different static synthetic methods, and the ePC-SAFT predictions matched well with the experimental data. As a result, NMP increased the CO 2 solubility, compared to water as the only solvent, while electrolytes caused a salting-out effect on the CO 2 solubility in all investigated systems. Further, the kinetics and equilibria of the esterification reaction were studied in the presence of CO 2 , NMP, and electrolytes. New data were measured by using a high-pressure autoclave with in situ ATR-FTIR spectroscopy, which enabled real-time monitoring of the kinetic profiles. Therein, CO 2 and NMP showed a negative effect on the kinetics. However, the additional CO 2 in the reaction mixture positively influenced the equilibrium, while NMP had a negative influence. Finally, ePC-SAFT advanced was applied to predict the influence of CO 2 and NMP on both kinetics and equilibrium of ethanol esterification using a thermodynamic activity-based kinetic approach. Therein, the experimental findings were successfully predicted by the model without fitting any model parameter to the experimental data. Ultimately, this approach reduces the experimental effort toward screening most suitable reaction conditions for chemical reactions and screening the influence of other compounds on kinetics and equilibria.

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Section: Introductionmentioning

confidence: 99%

Influence of Solvents and Salts on CO₂ Solubility and the Impact on an Esterification Reaction

Schick,

Chen,

Hellfajer

et al. 2023

J. Chem. Eng. Data

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show abstract

Predicting CO2 solubility in aqueous and organic electrolyte solutions with ePC-SAFT advanced

Schick

Bierhaus

Strangmann

et al. 2023

Fluid Phase Equilibria

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Molecular dynamics investigation of DME assisted CO2 injection to enhance shale oil recovery in inorganic nanopores

Wang

Zhang

Zou

et al. 2023

Journal of Molecular Liquids

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Experiment and model for solubility of CO2 in alkanes with ethyl acetate as cosolvent

Cited by 4 publications

References 43 publications

Influence of Solvents and Salts on CO₂ Solubility and the Impact on an Esterification Reaction

Influence of Solvents and Salts on CO₂ Solubility and the Impact on an Esterification Reaction

Predicting CO2 solubility in aqueous and organic electrolyte solutions with ePC-SAFT advanced

Molecular dynamics investigation of DME assisted CO2 injection to enhance shale oil recovery in inorganic nanopores

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Experiment and model for solubility of CO2 in alkanes with ethyl acetate as cosolvent

Cited by 4 publications

References 43 publications

Influence of Solvents and Salts on CO2 Solubility and the Impact on an Esterification Reaction

Influence of Solvents and Salts on CO2 Solubility and the Impact on an Esterification Reaction

Predicting CO2 solubility in aqueous and organic electrolyte solutions with ePC-SAFT advanced

Molecular dynamics investigation of DME assisted CO2 injection to enhance shale oil recovery in inorganic nanopores

Contact Info

Product

Resources

About

Influence of Solvents and Salts on CO₂ Solubility and the Impact on an Esterification Reaction

Influence of Solvents and Salts on CO₂ Solubility and the Impact on an Esterification Reaction