Berlin 2024 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: Poster II

CPP 21.38: Poster

Tuesday, March 19, 2024, 18:00–20:00, Poster E

Structure Formation of Nanoparticles on a Polymer Brush: Effect of Polymer-Nanoparticle Interaction — •Bhuwan Poudel, Hsiao-Ping Hsu, and Kurt Kremer — Max Planck Institute for Polymer Research, Mainz, Germany

The prospect of composite materials based on a polymer brush and nanoparticles (NPs) depends on the precise spatial arrangement of NPs within the brush. Therefore, understanding the insertion mechanism and controlling the distribution of NPs in the brush is crucial for optimal applications of nanocomposite materials. We here approach this problem by performing extensive molecular dynamics simulations of the brush-NP system. The brush is described by a weakly semiflexible bead-spring model and NPs are considered as hard spheres of diameter seven times larger than a bead size. As the attraction between polymers and NPs is weak, NPs tend to spread and form a monolayer on the brush surface. The thickness of such a layer is about the size of an NP. As the interaction strength is increased beyond a threshold value, NPs start to penetrate into the brush. Our findings indicate that the assembly of NPs in/on a brush can be precisely controlled by tuning the strength of attraction between polymers and NPs.

Keywords: Polymer brush; Nanoparticles; Organization; Molecular Dynamics Simulation; Self-assembly