Simulating facet-dependent aggregation and assembly of distributions of polyhedral nanoparticles

Abstract

Coarse-grained molecular dynamics simulations of diamond nanoparticles were performed to investigate the effects of size polydispersity on three polyhedral shapes chosen to span a diverse space of surface interactions. It was found that the resulting self-assembly was size dependent as the simulations were quenched, with the largest nanoparticles providing a clustered scaffold for subsequent smaller nanoparticle assembly. Additionally, facet–facet interactions were dominated by the {111} surface and the resulting aggregate was dominated by meso-sized porosity for monodisperse systems, broadening to larger diameters for polydisperse systems.