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Simulation multi-échelle de l'interaction polymère-charge

Abstract : In the tire industry, the addition of nanosized silica fillers into rubber is a commonly used process due to the outstanding mechanical properties of the resulting composite material. However, the link between the underlying chemistry and the mechanical behavior of this material remains unsolved. The aim of this thesis is to investigate this system using molecular simulation. In order to cover wide length and time scales, inherent to this type of material, we took the route of applying a multiscale simulation strategy. Starting from coarse-grained reference trajectories obtained from higher resolution molecular dynamics trajectories, we build realistic coarse-grained dissipative dynamics models by using the bayesian optimization method. Our models quantitatively predict the characteristic behavior of entangled polymer chains. This multiscale approach, extended to the polymer-silica interaction, allows us to successfully model the thermodynamic, the structural, and the dynamic properties of a system made up of one silica nanoparticle, grafted or not, dispersed in an amorphous polymer matrix. This work opens the way towards the quantitative prediction of the viscoelastic properties of reinforced rubbers on time scales up to the microsecond. These time scales, inaccessible by mean of an atomistic description, are now reachable thanks to our coarse potentials.
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  • HAL Id : tel-02512903, version 1

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Kévin Kempfer. Simulation multi-échelle de l'interaction polymère-charge. Matériaux. Université Clermont Auvergne, 2019. Français. ⟨NNT : 2019CLFAC051⟩. ⟨tel-02512903⟩

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