Simulations of the effects of filler aggregation and filler-rubber bond on the elongation behavior of filled cross-linked rubber by coarse-grained molecular dynamics

The effects of aggregation of filler and filler-rubber bond on the elongation behavior of filled cross-linked rubber were studied using coarse-grained molecular dynamics. Models with aggregated and dispersed fillers were applied for elongation simulations. The results confirmed that the aggregation of fillers conduced to large stress at small strain values and resulted in a large bond stress. In addition, an increase in the number of filler-rubber bonds affected the elongation stress in the large strain region. Furthermore, the simulations of the elongation behaviors of the models with different numbers of filler-rubber bonds confirmed that the stress in the large strain region increased with the elongation of the bonds of the polymer chain between the fillers.