Some simulations on filler reinforcement in elastomers

This review illustrates how elastomer reinforcement can be modeled using Monte Carlo simulations on rotational isomeric state chains to characterize their spatial configurations in the vicinity of filler particles. The results are distributions of the chain end-to-end distances as perturbed by this excluded-volume effect, and the results obtained are in agreement with experimental results gotten by neutron scattering. The use of these distributions in standard molecular theories of rubberlike elasticity then produces stress–strain isotherms suitable for comparison with those in elongation experiments. Such simulations have now been carried out for elastomeric matrices reinforced by spherical filler particles (either on a cubic lattice or randomly dispersed), or by prolate or oblate particles on cubic lattices (either with their axes oriented or randomized). The simulated mechanical properties are consistent with experimental results available at the present time, and should provide encouragement and guidance for additional simulations and experiments.