Okeke, G, Antony, SJ orcid.org/0000-0003-1761-6306, Hammond, RB et al. (1 more author) (2017) Structures and orientation-dependent interaction forces of titania nanowires using molecular dynamics simulations. Journal of Nanoparticle Research, 19 (7). 237. ISSN 1388-0764
Abstract
Engineering nano wires to develop new products and processes is highly topical due to their ability to provide highly enhanced physical, chemical, mechanical, thermal and electrical properties. In this work, using molecular dynamics simulations, we report fundamental information, about the structural and thermodynamic properties of individual anatase titania (TiO2) nanowires with cross-sectional diameters between 2 and 6 nm, and aspect ratio (Length: Diameter) of 6:1 at temperatures ranging from 300 to 3000 K. Estimates of the melting-transition temperature of the nanowires are between 2000 and 2500 K. The melting transition temperature predicted from the radial distribution functions (RDFs) shows strong agreement with those predicted from the total energy profiles. Overall, the transition temperature is in reasonable agreement with melting points predicted from experiments and simulations reported in the literature for spherical nanoparticles of similar sizes. Hence, the melting-transition temperature of TiO2 nanowires modelled here can be considered as shape independent. Furthermore, for the first time based on MD simulations, interaction forces between two nanowires are reported at ambient temperature (300 K) for different orientations: parallel, perpendicular, and end-to-end. It is observed that end-to-end orientations manifested the strongest attraction forces, while the parallel and perpendicular orientations, displayed weaker attractions. The results reported here could form a foundation in future multiscale modelling studies of the structured titania nanowire assemblies, depending on the inter-wire interaction forces.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2017, Springer Science+Business Media B.V. This is an author produced version of a paper published in Journal of Nanoparticle Research. The final publication is available at Springer via https://doi.org/10.1007/s11051-017-3930-7. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | MD simulations; RDF; potential energy; interaction forces; anatase; titania |
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: | 14 Jun 2017 10:21 |
Last Modified: | 03 Jul 2018 00:38 |
Status: | Published |
Publisher: | Springer Verlag |
Identification Number: | 10.1007/s11051-017-3930-7 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:117681 |