Polymer Nanoparticles

In cooperation with experimentalists of the research group of Prof. Dr. Stefan Mecking, nanocrystals made out of polyethylene telechelics (functionalized polymers) dispersed in water (ACS Macro Lett. 2013,2,125) are simulated on atomistic (Macromolecules 2019,52,16, 6142–6148) and coarse-grained resolution levels. For this we utilized and modified established coarse-grain models to generate a simplified, yet still very detailed structure with explicit solvent and compared and cross-referenced them with our atomistic results (J. Phys.: Condens. Matter 2021,33,264001). Of particular interest are formation and stability of those nanoparticles, as well as their appearance. Utilizing the atomistic and coarse-grained models, larger particles at experimental sizes are simulated now.