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Multi-scale modeling of the polymer–filler interaction

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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.

Graphical abstract: Multi-scale modeling of the polymer–filler interaction

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Article information


Submitted
30 Sep 2019
Accepted
24 Dec 2019
First published
01 Jan 2020

Soft Matter, 2020, Advance Article
Article type
Paper

Multi-scale modeling of the polymer–filler interaction

K. Kempfer, J. Devémy, A. Dequidt, M. Couty and P. Malfreyt, Soft Matter, 2020, Advance Article , DOI: 10.1039/C9SM01959F

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