7-11 July 2014
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=16&confId=34"><font color=#0000ff>SAIP2014 Proceedings published on 17 April 2015</font></a>

Molecular dynamics simulation of TiO<sub>2</sub> nanoparticles using DFTB+ code

8 Jul 2014, 11:50
D Les 202

D Les 202

Oral Presentation Track A - Division for Physics of Condensed Matter and Materials DPCMM2


Mr Mulatedzi Gandamipfa (University of Limpopo)

Abstract content <br> &nbsp; (Max 300 words)<br><a href="http://events.saip.org.za/getFile.py/access?resId=0&materialId=0&confId=34" target="_blank">Formatting &<br>Special chars</a>

Titanium nanoparticles, which are anticipated to a wide range of batteries industries, have been shown to exhibit enhanced properties compared to their bulk counterparts. This enhancement has mostly been attributed to their large surface area-to-volume ratio and has attracted enormous research interest in recent years. In this work, molecular dynamics simulations have been performed on anatase TiO2 nanoparticles at different temperatures using DFTB+ code. Thermodynamic and structural properties such as total system energies and radial distribution functions are reported for the different nanoparticle sizes. At high temperatures, the structures are seen to transform from a highly crystalline to liquid form. Studies conducted on the change of final structure (after simulation) with respect to the initial structure (before simulation) revealed that after simulation, structural disordering (i.e., change in atom position) is more visible at the surface layer compared to the bulk of the final structure.

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Main supervisor (name and email)<br>and his / her institution

Phuti Ngoepe
University of Limpopo

Primary author

Mr Mulatedzi Gandamipfa (University of Limpopo)


Prof. Phuti Ngoepe (University of Limpopo)

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