Despite progress in theories and simulations, the structure prediction of self-assembled materials beyond simple model systems remains a grand challenge. In this work, we present a molecular modeling approach for predicting the nanostructure of hybrid systems based on AB diblock copolymers and nanoparticles decorated with A, B, or mixed A/B homopolymer ligands. Using mesoscopic simulations, we derived phase diagrams as a function of nanoparticle concentration and decoration.
Modeling hierarchically structured nanoparticle/diblock copolymer systems
POSOCCO, PAOLA;FERMEGLIA, MAURIZIO;PRICL, SABRINA
2013-01-01
Abstract
Despite progress in theories and simulations, the structure prediction of self-assembled materials beyond simple model systems remains a grand challenge. In this work, we present a molecular modeling approach for predicting the nanostructure of hybrid systems based on AB diblock copolymers and nanoparticles decorated with A, B, or mixed A/B homopolymer ligands. Using mesoscopic simulations, we derived phase diagrams as a function of nanoparticle concentration and decoration.File in questo prodotto:
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