Theory of the Miscibility of Fullerenes in Random Copolymer Melts (original) (raw)

Macromolecules, 2013

Abstract

We combine polymer integral equation theory and computational chemistry methods to study the interfacial structure, effective interactions, miscibility and spatial dispersion mechanism of fullerenes dissolved in specific random AB copolymer melts characterized by strong noncovalent electron donor–acceptor interactions with the nanofiller. A statistical mechanical basis is developed for designing random copolymers to optimize fullerene dispersion at intermediate copolymer compositions. Pair correlation calculations reveal a strong sensitivity of interfacial packing near the fullerene to copolymer composition and adsorption energy mismatch. The potential of mean force between fullerenes displays rich trends, often nonmonotonic with copolymer composition, reflecting a nonadditive competition between direct filler attractions and polymer-mediated bridging and steric stabilization. The spinodal phase diagrams are in qualitative agreement with recent solubility limit experimental observations on three systems, ...

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