Density-Functional Theory for Mixtures of AB Random Copolymer and CO2
| Autor: | Stéphane Costeux, Zhen-Gang Wang, Diego E. Cristancho, Xiaofei Xu |
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| Rok vydání: | 2015 |
| Předmět: |
Materials science
Polymers and Plastics Organic Chemistry Methacrylate Inorganic Chemistry chemistry.chemical_compound chemistry Phase (matter) Polymer chemistry Materials Chemistry Copolymer Ethyl acrylate Physical chemistry Density functional theory Classical nucleation theory Methyl methacrylate Solubility |
| Zdroj: | Macromolecules. 48:6035-6046 |
| ISSN: | 1520-5835 0024-9297 |
| DOI: | 10.1021/acs.macromol.5b01122 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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