Structures and orientation-dependent interaction forces of titania nanowires using molecular dynamics simulations

Structures and orientation-dependent interaction forces of titania nanowires using molecular... Engineering nanowires 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 to 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Nanoparticle Research Springer Journals

Structures and orientation-dependent interaction forces of titania nanowires using molecular dynamics simulations

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Publisher
Springer Netherlands
Copyright
Copyright © 2017 by Springer Science+Business Media B.V.
Subject
Materials Science; Nanotechnology; Inorganic Chemistry; Characterization and Evaluation of Materials; Physical Chemistry; Optics, Lasers, Photonics, Optical Devices
ISSN
1388-0764
eISSN
1572-896X
D.O.I.
10.1007/s11051-017-3930-7
Publisher site
See Article on Publisher Site

Abstract

Engineering nanowires 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 to 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.

Journal

Journal of Nanoparticle ResearchSpringer Journals

Published: Jul 3, 2017

References

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