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

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.

Silicone Rubber Composites Reinforced by Carbon Nanofillers and Their Hybrids for Various Applications: A Review

“…TEM is frequently used to study filler dispersion in polymer matrices [ 80 ]. Figure 4 shows TEM images of the three types of carbon-based nanofillers in SR matrix, where the grey dots indicate the filler particles.…”

Correction

“…Quantities like the strain amplification factor, D=d, the exponents y and Y or the strain heterogeneity parameter s are likely to be dependent on the rubber processing and not just on the system composition. Current work focusses on the development of a morphology generator, which, based on experimental interface tensions, generates close to realistic filler network structures (see for instance references (34,35).). The next step should be the transfer of these static structures to a dynamical model (e.g.…”

Tuneable peptide cross-linked nanogels for enzyme-triggered protein delivery

“…An explanation for this smaller size could be that the peptide cross-linkers restrict chain flexibility, keeping the polymer chains tightly connected. 56 Enzyme-triggered nanogel degradation MMP-triggered nanogel disassembly was analysed using MMP-7 as a model MMP. We first confirmed that the free peptide in solution can be cleaved by MMP-7 as shown using LC-MS (Fig.…”