Okeke, G, Hammond, R and Antony, SJ (2013) Influence of size and temperature on the phase stability and thermophysical properties of anatase TiO2 nanoparticles: molecular dynamics simulation. Journal of Nanoparticle Research, 15. 1584. 1584 - 1592 (9). ISSN 1388-0764
Abstract
Nanoparticles have attracted the attention of researchers in a number of multidisciplinary fields as they possess enhanced structural and physical properties, which make them desirable to a wide range of industries. These enhancements have mostly been attributed to their large surface area-to-volume ratio. However, the effect of temperature on the structural and surface properties of nanoparticles of different sizes is still not well understood, an aspect addressed in the present work. Using molecular dynamics simulations, we have performed investigations on anatase TiO2 nanoparticles with sizes ranging between 2 and 6 nm and at different temperatures. Structural and surface properties including surface energies are reported for the different nanoparticle sizes, temperature and simulation time step. Comparisons of surface energies for the different nanoparticle sizes show that surface energy increases to a maximum(optimum value) especially for temperatures between 300 and 1,500 K, as the particle size increases after which no further significant increase is observed. Studies conducted on the change of final structure with respect to the initial structure of the particles, revealed that atomic structural disordering is more visible at the surface layer compared to the bulk or core of the final structure. Further studies conducted on the sphericity of the nanoparticles showed that the particles became less spherical with increase in temperature.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | (c) 2013 Springer Science+Business Media Dordrecht. This is an author produced version of a paper published in Journal of Nanoparticle Research. Uploaded in accordance with the publisher's self-archiving policy. The final publication is available at Springer via http://dx.doi.org/10.1007/s11051-013-1584-7 |
Keywords: | Anatase TiO2 simulation; Molecular dynamics; Surface energy; Sphericity |
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) > Institute for Particle Science and Engineering (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 17 Oct 2014 10:34 |
Last Modified: | 16 Jan 2018 04:45 |
Published Version: | http://dx.doi.org/10.1007/s11051-013-1584-7 |
Status: | Published |
Publisher: | Springer Netherlands |
Identification Number: | 10.1007/s11051-013-1584-7 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:80466 |