15 - Computational simulation in elastomer nanocomposites

Abstract

Based on our group’s achievements in the study of elastomer nanocomposites (ENCs) via molecular dynamics (MD) simulation and the latest literature, in this chapter we aim to summarize the main research progress of ENCs, hoping to provide some solid basis and scientific guidelines for fabricating high performance and multifunctional ENCs. For better illustration, some important theoretical and experimental results are also covered. This chapter is divided into the following sections: (1) Computer simulation techniques; (2) Dispersion of nanoparticles (NPs): structure and phase behavior; (3) Interfacial chain structure and dynamics between polymer and NPs; (4) Static and dynamic mechanics; (5) Thermal and electrical conductivity; (6) Future simulation opportunities and challenges. Emphasis is placed on introducing three typical simulation methods, such as lattice Monte Carlo (MC), off-lattice MC, and MD, analyzing the spatial arrangement and organization of NPs with different shapes in the polymer chains, discussing the possible change of the chain conformation and glass transition induced by NPs, the interfacial chain structure and dynamics, the interfacial bonding strength and the filler network formed at high loading of NPs, investigating the static mechanical reinforcement and toughness, and the structural evolution under the quiescent or dynamic shear flow, evaluating the key structural parameters influencing the thermal and electrical conductivity. Generally, this chapter is expected to provide an overall picture of the structure-property relation achieved through computer simulation.