Off-Lattice Flory–Huggins Approximations for the Tailored Calculation of Activity Coefficients of Organic Solutes in Random and Block Copolymers
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- 作者：Phuong-Mai Nguyen ; Wafa Guiga ; Ahmed Dkhissi ; Olivier Vitrac
- 刊名：Industrial & Engineering Chemistry Research
- 出版年：2017
- 出版时间：January 25, 2017
- 年：2017
- 卷：56
- 期：3
- 页码：774-787
- 全文大小：755K
- ISSN：1520-5045
文摘
Predicting activity coefficients in polymers for arbitrary solute and polymers is of general interest for packaging, environmental, and membrane applications. We examined the extensions of the proposed off-lattice approach [Gillet et al. Ind. Eng. Chem.Res. 2009, 2010] for random and block copolymers. Based on a comparison with an explicit representation of random copolymers, the principles of a mean-field approximation using only the properties of homopolymers have been established. The approach was successfully validated against the Flory–Huggins coefficients collected by Fornasiero et al. [AIChE J. 2002] for 19 aromatic solutes in ethylene-vinyl acetate with acetylation rates varying from 33% to 100%. The role of substituents and isomerism is elucidated. Previously collected data and this study suggest that the real chemical affinity of substituted aromatic compounds for water could be strongly underestimated by previous oversimplified rules and that tailored methods, such as this one, would be preferable.