Multi-scale modeling of the polymer-filler interaction.
basic_science · Level V
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- Record sourced from PubMed, PMID 31939976.
- Also identified by DOI 10.1039/c9sm01959f.
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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.