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Zubeir LF, Held C, Sadowski G, et al. PC-SAFT Modeling of CO2 Solubilities in Deep Eutectic Solvents. J Phys Chem B. 2016;120(9):2300-10doi: 10.1021/acs.jpcb.5b07888.
Zubeir, L. F., Held, C., Sadowski, G., & Kroon, M. C. (2016). PC-SAFT Modeling of CO2 Solubilities in Deep Eutectic Solvents. The journal of physical chemistry. B, 120(9), 2300-10. https://doi.org/10.1021/acs.jpcb.5b07888
Zubeir, Lawien F, et al. "PC-SAFT Modeling of CO2 Solubilities in Deep Eutectic Solvents." The journal of physical chemistry. B vol. 120,9 (2016): 2300-10. doi: https://doi.org/10.1021/acs.jpcb.5b07888
Zubeir LF, Held C, Sadowski G, Kroon MC. PC-SAFT Modeling of CO2 Solubilities in Deep Eutectic Solvents. J Phys Chem B. 2016 Mar 10;120(9):2300-10. doi: 10.1021/acs.jpcb.5b07888. Epub 2016 Feb 17. PMID: 26814164.
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J Phys Chem B. 2016 Mar 10;120(9):2300-10. doi: 10.1021/acs.jpcb.5b07888. Epub 2016 Feb 17.

PC-SAFT Modeling of CO2 Solubilities in Deep Eutectic Solvents.

The journal of physical chemistry. B

Lawien F Zubeir, Christoph Held, Gabriele Sadowski, Maaike C Kroon

Affiliations

  1. Separation Technology, Eindhoven University of Technology , Den Dolech 2, 5612AZ Eindhoven, The Netherlands.
  2. Department of Biochemical and Chemical Engineering, TU Dortmund University , Emil-Figge-Str. 70, 44227 Dortmund, Germany.
  3. Department of Chemical Engineering, The Petroleum Institute , P.O. Box 2533, Abu Dhabi, United Arab Emirates.

PMID: 26814164 DOI: 10.1021/acs.jpcb.5b07888

Abstract

Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT), a physically based model that accounts for different molecular interactions explicitly, was applied to describe for the first time the phase behavior of deep eutectic solvents (DESs) with CO2 at temperatures from 298.15 to 318.15 K and pressures up to 2 MPa. DESs are mixtures of two solid compounds, a hydrogen bond donor (HBD) and a hydrogen bond acceptor (HBA), which form liquids upon mixing with melting points far below that of the individual compounds. In this work, the HBD is lactic acid and the HBAs are tetramethylammonium chloride, tetraethylammonium chloride, and tetrabutylammonium chloride. Two different modeling strategies were considered for the PC-SAFT modeling. In the first strategy, the so-called pseudo-pure component approach, a DES was considered as a pseudo-pure compound, and its pure-component parameters were obtained by fitting to pure DES density data. In the second strategy, the so-called individual-component approach, a DES was considered to consist of two individual components (HBA and HBD), and the pure-component parameters of the HBA and HBD were obtained by fitting to the density of aqueous solutions containing only the individual compounds of the DES. In order to model vapor-liquid equilibria (VLE) of DES + CO2 systems, binary interaction parameters were adjusted to experimental data from the literature and to new data measured in this work. It was concluded that the individual-component strategy allows quantitative prediction of the phase behavior of DES + CO2 systems containing those HBD:HBA molar ratios that were not used for k(ij) fitting. In contrast, applying the pseudo-pure component strategy required DES-composition specific k(ij) parameters.

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