Xu, Xiaofei and Cristancho, Diego E. and Costeux, Stéphane and Wang, Zhen-Gang (2012) Density-functional theory for polymer-carbon dioxide mixtures: A perturbed-chain SAFT approach. Journal of Chemical Physics, 137 (5). Art. No. 054902 . ISSN 0021-9606. doi:10.1063/1.4742346. https://resolver.caltech.edu/CaltechAUTHORS:20121115-103218482
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Abstract
We propose a density-functional theory (DFT) describing inhomogeneous polymer-carbon dioxide mixtures based on a perturbed-chain statistical associating fluid theory equation of state (PC-SAFT EOS). The weight density functions from fundamental measure theory are used to extend the bulk excess Helmholtz free energy to the inhomogeneous case. The additional long-range dispersion contributions are included using a mean-field approach. We apply our DFT to the interfacial properties of polystyrene-CO_2 and poly(methyl methacrylate) CO_2 systems. Calculated values for both solubility and interfacial tension are in good agreement with experimental data. In comparison with our earlier DFT based on the Peng-Robinson-SAFT EOS, the current DFT produces quantitatively superior agreement with experimental data and is free of the unphysical behavior at high pressures (>35 MPa) in the earlier theory.
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| Additional Information: | © 2012 American Institute of Physics. Received 12 June 2012; accepted 20 July 2012; published online 7 August 2012. The Dow Chemical Company is acknowledged for funding and for permission to publish the results. The computing facility on which the calculations were performed is supported by an NSF-MRI grant, Award No. CHE-1040558. | |||||||||
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| Subject Keywords: | carbon compounds; density functional theory; equations of state; free energy; high-pressure effects; interface phenomena; mixtures; polymers; solubility; statistical analysis; surface tension | |||||||||
| Issue or Number: | 5 | |||||||||
| Classification Code: | PACS: 68.35.Ct; 81.40.Vw; 62.50.-p; 64.75.Bc; 65.40.G- | |||||||||
| DOI: | 10.1063/1.4742346 | |||||||||
| Record Number: | CaltechAUTHORS:20121115-103218482 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20121115-103218482 | |||||||||
| Official Citation: | Density-functional theory for polymer-carbon dioxide mixtures: A perturbed-chain SAFT approach Xiaofei Xu, Diego E. Cristancho, Stephane Costeux, and Zhen-Gang Wang, J. Chem. Phys. 137, 054902 (2012), DOI:10.1063/1.4742346 | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 35487 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | Jason Perez | |||||||||
| Deposited On: | 15 Nov 2012 18:47 | |||||||||
| Last Modified: | 09 Nov 2021 23:15 |
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