Details

Autor(en) / Beteiligte

• Nguyen, Phuong-Mai
• Guiga, Wafa
• Dkhissi, Ahmed
• Vitrac, Olivier

Titel

Off-Lattice Flory–Huggins Approximations for the Tailored Calculation of Activity Coefficients of Organic Solutes in Random and Block Copolymers

Ist Teil von

• Industrial & engineering chemistry research, 2017-01, Vol.56 (3), p.774-787

Ort / Verlag

American Chemical Society

Erscheinungsjahr

2017

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.