Engineering Commons^™

Origin Of Particle Clustering In A Simulated Polymer Nanocomposite And Its Impact On Rheology, Francis W. Starr, J. F. Douglas, S. C. Glotzer

Francis Starr

Many nanoparticles have short-range interactions relative to their size, and these interactions tend to be ‘‘patchy’’ since the interatomic spacing is comparable to the nanoparticle size. For a dispersion of such particles, it is not a priori obvious what mechanism will control the clustering of the nanoparticles, and how the clustering will be affected by tuning various control parameters. To gain insight into these questions, we perform molecular dynamics simulations of polyhedral nanoparticles in a dense bead–spring polymer melt under both quiescent and steady shear conditions. We explore the mechanism that controls nanoparticle clustering and find that the crossover from …