Development of a group contribution method for polymers within the PC-SAFT model

Based on the PC-SAFT equation of state (EOS) a group contribution method (GCM) for polymers is developed to describe thermodynamic properties of the pure polymers as well as binary (co-)polymer/solvent liquid–liquid phase equilibria (LLE). The polymer parameters are obtained from group contributions by applying simple arithmetic and geometric mixing rules. Polymer classes of poly(olefines), poly(acrylates) as well as poly(methacrylates) are considered leading to the parameter set for five specific groups CH3, >CH2, >(CH) and >C< as well as the (CO)O group. The modeling approach is applied to pure polymer density and binary LLE data. Modeling results using the GCM polymer parameters are found to be in good agreement with experimental literature data.

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► PC-SAFT based group contribution method for polymers has been developed.
► Poly(olefins), poly(acrylates) and poly(methacrylates) are considered.
► CH3, >CH2, >(CH) and >C< as well as the (CO)O group have been identified.
► Good agreement between experimental and modeling data is achieved.
► 7 pure polymer pVT and 104 binary (co-)polymer/solvent LLE systems have been investigated.