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Density-Functional Theory for Mixtures of AB Random Copolymer and CO_2

Xu, Xiaofei and Cristancho, Diego E. and Costeux, Stéphane and Wang, Zhen-Gang (2015) Density-Functional Theory for Mixtures of AB Random Copolymer and CO_2. Macromolecules, 48 (16). pp. 6035-6046. ISSN 0024-9297. doi:10.1021/acs.macromol.5b01122.

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We propose a density-functional theory (DFT) to describe inhomogeneous mixtures of AB random copolymer and carbon dioxide (CO_2). The statistical sequence of monomer in the polymer chain backbone is modeled by a transition matrix in a Markov-step growth process. The parameters of the theory are determined by fitting the bulk experimental data. We apply the DFT to the interfacial properties of binary mixtures of CO_2 with poly(methyl methacrylate co ethyl methacrylate) (P(MMA-co-EMA)), poly(methyl methacrylate co ethyl acrylate) (P(MMA-co-EA) and poly(styrene co ethyl acrylate) (P(S-co-EA)). The dependence of CO_2 solubility and interfacial tension on the copolymer composition and pressure is examined. We find that higher fractions of EA or EMA result in higher solubility of CO_2 at a given pressure, but also results in higher interfacial tension at a fixed CO_2 content in the polymer-rich phase. Using the classical nucleation theory as a rough estimate, we examine the effect of the copolymer composition on the free energy barrier of bubble nucleation in random copolymer–CO_2 mixtures.

Item Type:Article
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Wang, Zhen-Gang0000-0002-3361-6114
Additional Information:© 2015 American Chemical Society. Received: May 25, 2015; Revised: July 15, 2015; Published: August 3, 2015. The Dow Chemical Company is acknowledged for funding and for permission to publish the results. X.X. expresses thanks for the support of the National Natural Science Foundation of China (No. 21404078). The authors declare no competing financial interests.
Funding AgencyGrant Number
Dow Chemical CompanyUNSPECIFIED
National Natural Science Foundation of China21404078
Issue or Number:16
Record Number:CaltechAUTHORS:20150918-144002667
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Official Citation:Density-Functional Theory for Mixtures of AB Random Copolymer and CO2 Xiaofei Xu, Diego E. Cristancho, Stéphane Costeux, and Zhen-Gang Wang Macromolecules 2015 48 (16), 6035-6046 DOI: 10.1021/acs.macromol.5b01122
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:60344
Deposited By: Tony Diaz
Deposited On:19 Sep 2015 00:58
Last Modified:10 Nov 2021 22:32

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