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Thermodynamic Assessment of the Partitioning of Acetone between Supercritical CO2 and Polystyrene Using the Polar PC-SAFT Equation of State.

ABSTRACT: Supercritical carbon dioxide (scCO2) has gained considerable attention in the process industry due to its favorable economic, environmental, and technical characteristics. Polymer processing is one of the key industrial applications where scCO2 plays an important role. In order to be able to efficiently design the polymer processing equipment, understanding the phase behavior and partition of solutes between scCO2 and polymers is necessary. This paper investigates the partitioning of acetone - a conventional polar cosolvent - between scCO2 and polystyrene - a glassy polymer. We highlight the importance of taking into account the polar interactions between acetone molecules and their role in the polymer phase behavior. The system is modeled under a wide range of temperatures and pressures (278.15-518.2 K and 1.0-20.0 MPa) using the polar version of the perturbed chain statistical associating fluid theory (polar PC-SAFT) equation of state. The results show that at relatively low pressure, the system exhibits a vapor-liquid-liquid (VLL) three-phase region bounded by two two-phase regions (VL and LL). At high pressure, VLL and VL regions disappear and only the LL region remains. The temperature effect is more interesting, showing a transition of upper critical solution temperature behavior to lower critical solution temperature behavior at 10 MPa and 398.15 K. It is found that neglecting the polar term can lead to significant changes in the description of the polymeric-system phase behavior especially at lower temperatures. No such differences are observed at higher temperatures (above 500 K) where the effect of polar interaction is considerably weaker.

SUBMITTER: AlHammadi AA

PROVIDER: S-EPMC7676333 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature

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Thermodynamic Assessment of the Partitioning of Acetone between Supercritical CO2 and Polystyrene Using the Polar PC-SAFT Equation of State.

AlHammadi Ali A AA Abutaqiya Mohammed I L MIL

ACS omega 20201103 45

Supercritical carbon dioxide (scCO2) has gained considerable attention in the process industry due to its favorable economic, environmental, and technical characteristics. Polymer processing is one of the key industrial applications where scCO2 plays an important role. In order to be able to efficiently design the polymer processing equipment, understanding the phase behavior and partition of solutes between scCO2 and polymers is necessary. This paper investigate ...[more]

PMID: 33225184

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Project description:Precursor solubility is a crucial factor in industrial applications, dominating the outcome of reactions and purification steps. The outcome and success of thermodynamic modelling of this industrially important property with equations of states, such as Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT), vastly depends on the quality of the pure-component parameters. The pure-component parameters for low-volatile compounds such as ionic liquids (ILs) have been commonly estimated using mixture properties, e. g. the osmotic pressure of aqueous solutions. This leads to parameters that depend on the solvent, and transferability to other mixtures often causes poor modeling results. Mixture-independent experimental properties would be a more suitable basis for the parameter estimation offering a way to universal parameter sets. Model parameters for ILs are available in the literature [10.1016/j.fluid.2012.05.029], but they were estimated using pure-IL density data. The present work focuses on a step towards a more universal estimation strategy that includes new experimental vapor-pressure data of the pure IL. ILs exhibit an almost negligible vapor pressure in magnitude of usually 10-5 Pa even at elevated temperatures. In this work, such vapor-pressure data of a series of 1-ethyl-3-methyl-imidazolium-based [C2 mim]-ILs with various IL-anions (e. g. tetrafluoroborate [BF4 ]- , hexafluorophosphate [PF6 ]- , bis(trifluoromethylsulfonyl)imide [NTf2 ]- ) were experimentally determined and subsequently used for PC-SAFT parameter estimation. The so-determined parameters were used to predict experimental molecular precursor solubility in ILs and infinitely diluted activity coefficients of various solvents in ILs. The parameters were further compared to modeling results using classical parametrization methods (use of liquid-density data only for the molecular PC-SAFT and the ion-based electrolyte PC-SAFT). As a result, the modeled precursor solubilities using the new approach are much more precise than using the classical parametrization methods, and required binary parameters were found to be much smaller (if needed). In sum, including the pure-component vapor-pressure data of ILs opens the door towards parameter estimation that is not biased by mixture data. This procedure might be suitable also for polymers and for all kind of ionic species but needs extension to ion-specific parametrization in the long term.

Dataset Information

Thermodynamic Assessment of the Partitioning of Acetone between Supercritical CO2 and Polystyrene Using the Polar PC-SAFT Equation of State.

Publications

Thermodynamic Assessment of the Partitioning of Acetone between Supercritical CO<sub>2</sub> and Polystyrene Using the Polar PC-SAFT Equation of State.

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