4.8 Article

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

Journal

NANOSCALE
Volume 12, Issue 38, Pages 19870-19879

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/d0nr03470c

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Funding

  1. National Computing Infrastructure (NCI) [q27]

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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.

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