Dresden 2026 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 46: Poster II

CPP 46.44: Poster

Thursday, March 12, 2026, 09:30–11:30, P5

A Bottom-Up Coarse-Grained Model of Nanoparticles Decorated with Oppositely Solvent-Responsive Diblock Copolymers for Reversible Self-Assembly — •Daniel Otschkowski and Arash Nikoubashman — Leibniz-Institut für Polymerforschung Dresden e.V., Dresden, Germany

Polymer-grafted nanoparticles (PGNPs) combine the optical, magnetic, or electronic functionality of inorganic cores with the elasticity and responsiveness of polymer chains. This hybrid character offers multiple, orthogonal design parameters for controlling the structure and properties of PGNP-based materials. In this work, we study spherical NPs grafted with amphiphilic diblock copolymers composed of two blocks with opposing solvent affinities, enabling reversible transitions between assembly and disassembly states. In the assembly state, the inner polymer block is solvophilic while the outer block is solvophobic, thus collapsing into attractive patches; in the disassembly state, the inner block forms a dense polymer shell which is surrounded by a stabilizing hydrophilic polymer corona. To access device-relevant time and length scales, we develop a bottom-up coarse-grained (CG) model, where we describe the PGNPs in the assembly state as particles with flexible, spring-tethered patches. Smoothly varying the effective interactions allow the CG model to reproduce the continuous transition between both states. This approach enables efficient simulation of large PGNP systems and provides insight into their reversible, stimuli-responsive behavior.

Keywords: Polymer-grafted nanoparticles; Simulation; Coarse-grained modeling; Stimuli-responsive self-assembly; Patchy particles