(39d) Microstructure and Phase Behavior of Block Copolymer/ Nanoparticle Composites: Application of the Interfacial SAFT (iSAFT) Density Functional Theory

Block Copolymers are able to self assemble into various ordered structures on a microscopic level. They are widely studied and used as a unit on which novel materials can be built. Nanoparticles are broadly used as additives to the polymer matrix because they can provide unique property improvements with low loadings. In such a block copolymer ? nanocomposite material, it is essential to understand the distribution of nanoparticles and the interplay and competition of various forces. There have been systematic simulation and theoretical studies performed on this kind of system.[1-5] The iSAFT DFT has been proved to be very successful in handling heteronuclear polymeric species[6,7]. In this work, iSAFT has been applied to study the effect of various parameters, such as degree of polymerization, temperature, size of nanoparticles and interaction strengths, on the microstructure and phase boundary of such a nanocomposite system. Quantitative comparison has been made to a recent molecular dynamic simulation and very good agreement has been found.

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