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Density-Functional Theory for Polymer−Carbon Dioxide Mixtures

Xu, Xiaofei and Cristancho, Diego E. and Costeux, Stéphane and Wang, Zhen-Gang (2012) Density-Functional Theory for Polymer−Carbon Dioxide Mixtures. Industrial & Engineering Chemistry Research, 51 (9). pp. 3832-3840. ISSN 0888-5885. doi:10.1021/ie2029267.

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We propose a new density-functional theory (DFT) describing inhomogeneous polymer–carbon dioxide (CO2) mixtures. The theory is constructed by combining the bulk Peng–Robinson equation of state (PR-EOS) with the statistical associating fluid theory (SAFT) and the fundamental measure theory (FMT). The weight density functions from FMT are used to extend the bulk excess Helmholtz free energy of PR-EOS to the inhomogeneous case, while the SAFT is used to describe correlations due to polymer chain connectivity and short-range forces due to weakly polar or association interactions. 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. The calculated interfacial tension values are in good agreement with experimental data at low to intermediate pressures. The inclusion of association energy for CO_2 is shown to have a significant effect. We also point out the limitation of the PR-EOS for describing polymer–CO_2 mixtures at high pressures (P > 35 MPa).

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Wang, Zhen-Gang0000-0002-3361-6114
Additional Information:© 2012 American Chemical Society. Received: December 13, 2011 Revised: February 7, 2012. Accepted: February 9, 2012. Publication Date (Web): February 9, 2012. The Dow Chemical Company is acknowledged for funding and for permission to publish the results.
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Dow Chemical CompanyUNSPECIFIED
Issue or Number:9
Record Number:CaltechAUTHORS:20120403-134847921
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Official Citation:Density-Functional Theory for Polymer–Carbon Dioxide Mixtures Xiaofei Xu, Diego E. Cristancho, Stéphane Costeux, and Zhen-Gang Wang Industrial & Engineering Chemistry Research 2012 51 (9), 3832-3840
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:29964
Deposited By: Ruth Sustaita
Deposited On:04 Apr 2012 14:22
Last Modified:09 Nov 2021 19:33

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