Coarse-grained molecular dynamics simulation of nanofilled crosslinked rubber

A bead-spring model was applied to a crosslinked polymer with nanofillers for coarse-grained molecular dynamics simulation. Two nanofillers consisting 561 tightly connected beads and a crosslinked polymer with about 3000 beads were used as a simulation model. The strength of interactions between nanofiller and polymer based on the Lennard-Jones potential were varied. In order to investigate the effects of crosslinking and nanofiller on reinforcement, uniaxial elongation behavior was studied by coarse-grained molecular dynamics simulation with deformation function. From the uniaxial elongation simulation results and the analysis of polymer dynamics around nanofiller, it was confirmed that the degree of reinforcement depends on the strength of filler–polymer interaction, and one of the factors which influenced the stress was attributed to the existence of a low mobility phase around the nanofiller.