Polymer-grafted nanoparticles prepared via a grafting-from strategy: a computer simulation study

Nanoparticles (NPs) grafted with polymer chains prepared via a grafting-from strategy are studied through coarse-grained molecular dynamics simulations combined with our stochastic reaction model. A system involving multiple individual NPs, with grafting-from processes for all the NPs induced simultaneously, is simulated, so that chain growth competition on the same NP, as well as between neighbouring NPs, are both naturally considered. Our results imply that there should be an optimized range of NP sizes, as compared to monomer size, in which initiator sites are most easily induced. Besides, when the initiator density is high, a shielding effect from the sparse long chains on the most short chains or initiators evidently yields an extremely unbiased distribution of chains. We also adopt a representative polymer-tethered NP prepared via a grafting-from strategy to study the potential of mean force between NPs, so that the dispersion and stabilization abilities of such polymer-grafted NPs in a polymer matrix can be generally predicted during the preparation of polymer nanocomposite materials. Our study helps to elucidate the cause of chain dispersity during the grafting-from process and could act as a guide for better design and to improve the performance of polymer nanocomposites.