Density functional theory of polymer‐polymer phase separation behavior

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Abstract
Polyatomic density functional theory is applied to a binary polymer blend. The polymer reference interaction site model (PRISM) liquid state theory provides the homogeneous state correlation functions necessary for the application of density functional theory. An effective chi parameter can be recognized from the density functional expression; however, the phase separation criteria does not depend solely upon the chi parameter, rather it depends upon various combinations of the species‐dependent direct correlation functions of the blend. The Flory‐Huggins chi parameter along with the associated phase diagram is obtained when the monomer volumes of the blend species are equal and for a range of monomer‐monomer attractive interactions. Calculations are performed both with and without the assumption of incompressibility. The density functional theory along with the PRISM determined “input” predict that an isotopic polymer blend shows an upper critical solution temperature (UCST) phenomena. © 1995 John Wiley & Sons, Inc.