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Density-functional theory for polymer-carbon dioxide mixtures: a perturbed-chain SAFT approach.

Research paper by Xiaofei X Xu, Diego E DE Cristancho, Stéphane S Costeux, Zhen-Gang ZG Wang

Indexed on: 17 Aug '12Published on: 17 Aug '12Published in: The Journal of chemical physics



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.