COMPUTATIONAL SIMULATION OF ELASTOMER NANOCOMPOSITES: CURRENT PROGRESS AND FUTURE CHALLENGES

In the field of elastomer nanocomposites (ENCs), computational simulation technique is becoming more and more essential, as a result of its ability to provide important and clear information at the molecular level, which is always difficult to obtain or not accessible through experimental investigations. We focus on summarizing the progress achieved in the simulation research of three critical topics of ENCs, namely, (i) the dispersion mechanism (particularly polymer-mediated interparticle interaction, the many-body effect at high filler loading), (ii) the characterization of the nanoscale/microscale structure and dynamics [the modified chain configuration in the presence of nanoparticles (NPs), the interfacial binding strength determining the efficiency of the stress transfer, the possibly altered interfacial chain structure, interfacial segmental dynamics leading to the shift of the glass transition temperature T-g, the formation of the filler network and its structure, the chemical cross-linking process], and (iii) the macroscopic viscoelasticity (the Payne effect), mechanical reinforcement, and physical property (thermal conductivity). Since recently only limited simulation work has been carried out pertaining to ENCs, we discuss these three topics in light of the simulation and theoretical achievements of polymer nanocomposites (mainly polymer melts filled with NPs). Meanwhile, some relevant experimental studies are also included for better illustration. Furthermore, for each topic, three typically different reinforcing fillers, such as three-dimensional spherical, two-dimensional sheet, and one-dimensional rod NPs, separately corresponding to carbon black or silica, clay sheets, and carbon nanotubes intensively used in the practical applications of ENCs, are illustrated in order. In order to realize a comprehensive understanding of the structure property relation and in the meantime to provide more practical guidelines for the engineering applications of ENCs, we investigate future simulation opportunities and difficulties. [doi:10.5254/rct.12.87966]