Developing Hybrid Modeling Methods to Simulate Self-Assembly in Polymer Nanocomposites

To design and synthesize well-tailored nanocomposites that can be utilized in a range of applications, including self-healing, we must establish a better fundamental understanding of the coupling between radical polymerization reactions and the dynamics of the host solution, which often contains a variety of nanoinclusions. This chapter discusses the a dissipative particle dynamics (DPD) framework to model the formation of polymer gels by both polymerization processes, free radical polymerization (FRP) and atom transfer radical polymerization (ATRP). It focuses on modeling bulk polymerization using both FRP and ATRP approaches. The chapter validates the respective approaches by comparing results to available experimental and/or simulation data. It then utilizes both simulation techniques to model two distinct types of polymer nanocomposites. Finally, the chapter explores how the number of clay particles, NC influences the polymerization kinetics and gelation. The reactive DPD approach provides an effective means to model simultaneous self-assembly and polymerization processes involving multi-component mixtures.