Discrete element simulation of gold nanosphere self-assembly with molecular dynamics-derived interparticle force models

Research output: Chapter in Book / Conference PaperConference Paperpeer-review

Abstract

![CDATA[Interaction force model between nanoparticles is critical to the success in exploring the assembly behaviors of nanoparticle systems. In present study, interparticle force models of gold nanospheres (AuNPs) with size ranging from 3 to 20 nm are derived from molecular dynamics (MD) simulation and compared with that of empirical Hamaker equation. The results indicated that AuNPs’ interactions are underestimated by Hamaker method in the study areas, which aligns with many previous studies. The MD-derived interaction force models of AuNPs are then integrated into discrete element method (DEM) to study AuNPs’ dynamic self-assembly progress that AuNPs can form unique and stable nanostructures. Impressively, the mean coordination number (CN) increases with the decrease of AuNP’s size. Specifically, the mean CN of the AuNPs (D=3 nm) may reach to about 6 at the equilibrium state, which the formation of two major three-dimensional nanoclusters can be also observed. This study not only presents a quick approach to develop interaction force models derived by MD for nanoparticles but shows the integration of such force models into DEM to investigate the AuNPs’ self-assembly.]]
Original languageEnglish
Title of host publicationProceedings of the 2nd International Conference on Mineral Engineering and Materials Science (iCMEMS-2022), 27-30 November 2022, Western Sydney University, Sydney, Australia
PublisherScience Technology and Management Crescent Australia
Pages41-48
Number of pages8
ISBN (Print)9780645669237
Publication statusPublished - 2022
EventInternational Conference on Mineral Engineering and Materials Science -
Duration: 1 Jan 2022 → …

Conference

ConferenceInternational Conference on Mineral Engineering and Materials Science
Period1/01/22 → …

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