SAIP2026

Molecular dynamics simulations of TiO2 nanomaterials as a future anode electrode material

8 Jul 2026, 16:20

1h 20m

Great Hall ( University of the Western Cape)

Poster Presentation Track A - Physics of Condensed Matter and Materials Poster Session 2

Speaker

Thamia Molefe (University of Limpopo)

Description

ABSTRACT
The growing global demand for sustainable and high-performance energy storage systems has directed significant research attention toward titanium dioxide (TiO₂) as a prospective anode material for lithium-ion batteries [1]. In this study, the structural and thermodynamic behaviour of amorphous TiO₂ is systematically investigated using classical molecular dynamics (MD) simulations [2], with particular emphasis on its applicability in electrochemical energy storage. Simulations were conducted using the DL_POLY software package [3] in conjunction with computational infrastructure provided by the Centre for High Performance Computing (CHPC) [4]. The thermally induced evolution of TiO₂ nanostructures was examined through simulated annealing across a temperature range of 1000 K to 2000 K. The results reveal the formation of nanoporous amorphous configurations and subsequent phase transitions at elevated temperatures. Preliminary analysis indicates that amorphous TiO₂ exhibits favourable structural stability and potential for enhanced lithium storage capacity, characteristics which are essential for extending battery cycle life and reducing reliance on carbon-based energy sources. This study establishes a robust atomistic framework for the continued development and optimization of TiO₂-based anode electrode materials, highlighting the critical role of computational modelling in advancing next-generation battery technologies.

Keywords: Titanium dioxide (TiO2), Nanoporous, Anode electrode materials, Molecular dynamics (MD) simulations.

REFERENCES
[1] T. Maiyalagan & P. Elumalai, Rechargeable Lithium-ion Batteries: Trends and Progress in Electric Vehicles, Boca Raton, Florida, USA: CRC Press (Taylor & Francis Group), 2021.
[2] H. A. L. Filipe & L. M. S. Loura, Molecules, vol. 27, no. 7, p. 2105, 2022.
[3] I. T. Todorov, W. Smith, K. Trachenko & M. T. Dove, Journal of Materials Chemistry, vol. 16, p. 1911–1918, 2006.
[4] H. M. Sithole, W. Janse van Rensburg, D. Thobye, K. Govender, C. Crosby, K. Colville & A. Loots, in Contemporary High Performance Computing, 1st ed., CRC Press, 2019, pp. 28.