Opletal, GeorgeChang, Shery LBarnard, Amanda2021-01-152040-3364http://hdl.handle.net/1885/219504Coarse-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.Computational resources for this project have been supplied by the National Computing Infrastructure (NCI) national facility under partner Grant q27.application/pdfen-AU© The Royal Society of Chemistry 2020nanoparticlecomputational scienceself-assemblymolecular dynamics2020-10-1410.1039/d0nr03470c