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Updated: Dec 30, 2025

Assembly and Characterization of Polyelectrolyte Complex Micelles
Published on: March 2, 2020
Multi-scale modeling of the polymer-filler interaction
Kevin Kempfer1, Julien Devémy, Alain Dequidt
1Université Clermont Auvergne, CNRS, SIGMA Clermont, Institut de Chimie de Clermont-Ferrand, F-63000 Clermont-Ferrand, France. Patrice.Malfreyt@uca.fr.
Abstract:
We report mesoscopic simulations of the interaction between a silica nanoparticle and cis-1,4-polybutadiene chains with realistic coarse-(CG) grained models. The CG models are obtained with a bottom-up Bayesian method based on trajectory matching of atomistic configurations of the system. We then investigate the structural properties of the interfacial region as a function of the grafting density and polymer chain length. We take advantage of the realistic CG models to explore the dynamics of the nanoparticle over a period of 10 microseconds. We show that the dynamics of the nanoparticle is affected by the grafting density and the polymer chain length of the grafted chains.
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