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Polymers 2018, 10(4), 446; https://doi.org/10.3390/polym10040446

Modelling Filler Dispersion in Elastomers: Relating Filler Morphology to Interface Free Energies via SAXS and TEM Simulation Studies

School of Mathematics and Natural Sciences, Bergische Universität, D-42097 Wuppertal, Germany
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Received: 19 March 2018 / Revised: 10 April 2018 / Accepted: 13 April 2018 / Published: 16 April 2018
(This article belongs to the Special Issue Elastomers)
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Abstract

The properties of rubber are strongly influenced by the distribution of filler within the polymer matrix. Here, we introduce a Monte Carlo-based morphology generator. The basic elements of our model are cubic cells, which, in the current version, can be either silica filler particles or rubber volume elements in adjustable proportion. The model allows the assignment of surface free energies to the particles according to whether a surface represents, for instance, ‘naked’ silica or silanised silica. The amount of silanisation is variable. We use a nearest-neighbour site-exchange Monte Carlo algorithm to generate filler morphologies, mimicking flocculation. Transmission electron micrographs (TEM) as well as small angle scattering (SAS) intensities can be calculated along the Monte Carlo trajectory. In this work, we demonstrate the application of our morphology generator in terms of selected examples. We illustrate its potential as a tool for screening studies, relating interface tensions between the components to filler network structure as characterised by TEM and SAS. View Full-Text
Keywords: elastomers; lattice model; Monte Carlo simulation; surface tensions; small angle scattering; transmission electron microscopy elastomers; lattice model; Monte Carlo simulation; surface tensions; small angle scattering; transmission electron microscopy
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Gundlach, N.; Hentschke, R. Modelling Filler Dispersion in Elastomers: Relating Filler Morphology to Interface Free Energies via SAXS and TEM Simulation Studies. Polymers 2018, 10, 446.

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