Monte Carlo simulation of solute extraction via supercritical carbon dioxide from poly(ethylene glycol) |
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Authors: | John M. Stubbs |
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Affiliation: | Department of Chemistry and Physics, University of New England, 11 Hills Beach Road, Biddeford, ME 04005, United States |
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Abstract: | The partitioning of ethylbenzene between poly(ethylene glycol) (PEG) and supercritical carbon dioxide was studied at 308.15, 328.15 and 348.15 K and 10, 15.5 and 20 MPa with PEG-400, 600 and 900 using Monte Carlo molecular simulation. The effect of a cosolvent was also studied with either 5% ethane or 5% n-octane added. Ethylbenzene favored the supercritical phase most when the density was highest, and while ethane had little effect, the addition of n-octane increased the amount of solute dissolved in carbon dioxide. Increasing polymer molecular weight led to more solute in the PEG-rich phase. This coincides with a higher amount of dissolved carbon dioxide that preferentially solvates ethylbenzene. |
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Keywords: | Poly(ethylene glycol) Supercritical carbon dioxide Liquid-liquid equilibrium Partition constant Cosolvent |
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