Wen, DS and Song, PX (2014) Numerical Simulation of Individual Metallic Nanoparticles. In: Gromov, A and Teipel, U, (eds.) Metal Nanopowders: Production, Characterization, and Energetic Applications. Wiley-VCH Verlag GmbH & Co. , Weinheim, Germany , pp. 25-66. ISBN 9783527333615
Abstract
Reactive metallic particles involve many complicated physical and chemical processes. Using molecular dynamics (MD) simulation as an example, this chapter explores the fundamental heating and reaction at the individual nanoparticle level. A brief overview of MD simulation is first introduced, and then the chapter focuses on the simulation of individual nanoparticle behavior related to ignition and combustion of energetic particles, which includes (i) size-dependent properties of individual nanoparticles, (ii) sintering and agglomeration of metallic nanoparticles, (iii) oxidation of nanoparticle in the presence of oxygen, and (iv) heating and cooling of core–shell-structured nanoparticles. This chapter provides some fundamental understanding the mechanism of reactive particles at the nanoscale, being complementary to bulk scale experiments and simulation.
Metadata
Item Type: | Book Section |
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Authors/Creators: |
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Editors: |
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Keywords: | molecular dynamics; nanofuels; functional nanoparticles; size-dependent properties; melting temperature; sintering; oxidation |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 15 Nov 2016 11:03 |
Last Modified: | 16 Nov 2016 00:12 |
Published Version: | https://doi.org/10.1002/9783527680696.ch2 |
Status: | Published |
Publisher: | Wiley-VCH Verlag GmbH & Co. |
Identification Number: | 10.1002/9783527680696.ch2 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:105979 |