Study of interfacial effect on reinforcement of nanofilled crosslinked rubber using coarse-grained molecular dynamics

Abstract

In this paper, modeling and simulation of nanofilled crosslinked rubber using beads spring model was reported, and the effects of the crosslinking density, the dispersibility of nanofiller and the strength of filler-polymer interactions on the reinforcement in an elongation simulation were discussed. The models were consisted two fillers, five polymer-chains, and crosslinkers with four types of filler-rubber interaction based on the Lennard-Jones potential. From the uniaxial elongation simulation, it was confirmed that the strength of interaction was affected to the stress. Furthermore, the dependency of the elongation stress and the mobility of polymer beads around filler on temperature was carried out, and it was found that the presence of low-mobility phase around filler by a strong interaction lead to the reinforcement of filled crosslinked rubber.