Simulating Facet‐Dependent Aggregation and Assembly of Mixtures of Polyhedral Nanoparticles

Date

2021

Authors

Opletal, George
Barnard, Amanda

Journal Title

Journal ISSN

Volume Title

Publisher

Wiley

Abstract

The functionality of many nanomaterials involves the collective properties ofaggregates and self-assembled superstructures. Using the mesostructure as adesign parameter requires predictive capabilities, but this is challenging whennanoparticle samples present a diverse mixture of shapes and surface facets.Molecular dynamics with over  nanoparticles is used here to simulatedierent mixtures of polyhedral nanodiamonds, with surfaces indicative oftheir characteristic multipolar surface electrostatic potential. It is found thatpolydispersed samples have dierent aggregation behavior thanmonodispersed samples, particularly in regard to the interparticlecoordination and degree of long-range order, but mixing nanoparticle shapesdoes not aect aggregate porosity.

Description

Keywords

molecular dynamics, nanoparticles, self-assembly, shape, simulation

Citation

Source

Advanced Theory and Simulations

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1002/adts.202100279

Restricted until

2099-12-31