| Abstract Scope |
Inorganic nanoparticles with polymers grafted to their surface, polymer-grafted nanoparticles (PGNs), lead to materials with a controllable structure of inorganic content in a robust matrix. The type and degree of ordering of particles and other structural details, as well as the resulting material properties, depend on parameters that can be controlled during PGN synthesis, including particle size, the type of polymer, graft length, and graft density. To efficiently consider a range of systems across this large parameter space, we apply a coarse-grained model that neglects some of the local chemical details. We use molecular dynamics simulations to determine the interparticle spacing, polymer conformations, segmental dynamics, and amount of polymer entanglements between nearby model particles as a function of PGN architecture. Initial work has focused on monolayers of neat PGNs, though the model can be applied to bulk systems with added small molecules or ions to understand penetrant dynamics. |