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

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dc.contributor.authorOpletal, George
dc.contributor.authorChang, Shery L
dc.contributor.authorBarnard, Amanda
dc.date.accessioned2021-01-15T04:11:18Z
dc.date.issued2020-10-14
dc.description.abstractCoarse-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.en_AU
dc.description.sponsorshipComputational resources for this project have been supplied by the National Computing Infrastructure (NCI) national facility under partner Grant q27.en_AU
dc.format.mimetypeapplication/pdfen_AU
dc.identifier.issn2040-3364en_AU
dc.identifier.urihttp://hdl.handle.net/1885/219504
dc.language.isoen_AUen_AU
dc.publisherRoyal Society of Chemistryen_AU
dc.rights© The Royal Society of Chemistry 2020en_AU
dc.sourceNanoscaleen_AU
dc.subjectnanoparticleen_AU
dc.subjectcomputational scienceen_AU
dc.subjectself-assemblyen_AU
dc.subjectmolecular dynamicsen_AU
dc.titleSimulating facet-dependent aggregation and assembly of distributions of polyhedral nanoparticlesen_AU
dc.typeJournal articleen_AU
local.bibliographicCitation.issue38en_AU
local.bibliographicCitation.lastpage19879en_AU
local.bibliographicCitation.startpage19870en_AU
local.contributor.affiliationBarnard, A. S., Research School of Computer Science, The Australian National Universityen_AU
local.contributor.authoruidu5628161en_AU
local.description.embargo2099-12-31
local.identifier.citationvolume12en_AU
local.identifier.doi10.1039/d0nr03470cen_AU
local.identifier.essn2040-3372en_AU
local.publisher.urlhttp://pubs.rsc.org/en/Journals/JournalIssues/NRen_AU
local.type.statusSubmitted Versionen_AU

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