Polymer-nanoparticle composite materials already won their place in various industrial applications. However, the interfacial properties between polymers and nanoparticles and nanoparticle spatial arrangements affect nanocomposite performance. In this study, we investigate the interfacial properties of polymers (polystyrene (PS), poly-(methyl methacrylate) (PMMA)) and diblock copolymers PS-PMMA) and gold nanoparticle functionalized with alkanethiol ligands (AuNP) in polar and non-polar solvent using atomistic MD simulations. We observed that the presence of AuNP changes polymers flexibility and interactions. We found that PMMA will wrap around AuNP more efficiently in a non-polar solvent and interact with AuNP stronger that PS. Whereas, PS tend to fold onto itself through formation of pi-pi interactions and is much less affected by the presence of AuNP. Apart from conformational change the polarity of the solvent significantly influence the flexibility of the polymer and interfacial binding free energy of polymers and AuNPs. Interestingly, in the case of diblock PS-PMMA, the PMMA block coats the AuNP while leaving the PS block on the surface. The results of this study will provide better insight into structural ordering of nanoparticles in these composites.

Effect of solvent interactions on reinforcement of functionalized gold nanoparticles and polymers

243rd National Meeting (2012)

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