Coarse-Grained Modeling of Polymer-Grafted Nanoparticle Monolayers with an Adjusted Angle Potential

Polymer-grafted nanoparticle (PGN) monolayers offer significant advantages over traditional homopolymer or bare nanoparticle composite systems by leveraging self-assembly to form mechanically robust, highly ordered materials. The structural and mechanical properties of these monolayers are influenced by adjustable PGN characteristics, including polymer chain length and grafting density. We employ a coarse-grained simulation approach incorporating a colloidal potential to model nanoparticle interactions and an angle potential adjusted to map the Kuhn length and density to a specific polymer type. We examine several PGN systems, both above and below the entanglement length. Following equilibration, radial distribution functions and density profiles are analyzed to understand differences in nanoparticle and monomer packing. As expected, the graft density and chain length significantly affect the amount of interpenetration between the brushes on neighboring PGNs. The key impacts of adding a stiff angle potential versus using a fully-flexible chain in prior work will be discussed.