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• W2077424504 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." @default.
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• W2077424504 date "2012-08-07" @default.
• W2077424504 modified "2023-10-14" @default.
• W2077424504 title "Density-functional theory for polymer-carbon dioxide mixtures: A perturbed-chain SAFT approach" @default.
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• W2077424504 doi "https://doi.org/10.1063/1.4742346" @default.
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