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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 22: Poster Session III - Charged Soft Matter and Theory and Simulation
CPP 22.29: Poster
Mittwoch, 24. März 2021, 16:30–18:30, CPPp
Self-assembly of silica nanoparticles guided by directional crystallization of grafted polymers — •Aswathy Muttathukattil1, Afshin Nabiyan2, Federico Tomazic1, Felix Helmut Schacher2, and Michael Engel1 — 1Institute for Multiscale Simulation, Friedrich-Alexander University Erlangen-Nürnberg, Cauerstrasse 3, 91058 Erlangen, Germany — 2Institute of Organic Chemistry and Macromolecular Chemistry, Friedrich-Schiller University Jena, Lessingstraße 8, 07743 Jena, Germany
Self-assembly of nanoparticles (NP) is an efficient bottom-up approach to produce nanostructures with complex architectures. Here, we report the formation of an inorganic-organic hybrid network by self-assembly of silica NPs grafted by poly(2-iso-propyl-2-oxazoline)(PIPOX) at elevated temperatures. To resolve the underlying molecular mechanism, we utilize coarse-grained molecular dynamics simulations. Earlier reports stated that PIPOX polymers crystallize into long fibers guided by directional dipolar interactions between amide groups. Building on this information, we represent PIPOX monomers by spherical, patchy beads. Chains of patchy beads represent polymer is attached to NP sphere. Our simulations of this NP-polymer system characterize the two steps of the self-assembly process: (1) rapid formation of amorphous aggregates via gelation, mediated by interaction between NPs through grafted polymers; (2) slower formation of diverging fibers via directional crystallization of unbound polymers with the grafted polymer matrix. The understanding of the molecular mechanism is a step towards targeted self-assembly for catalysis and other applications.