SAIP2026

Investigating the maslovite (PtBiTe) surface stability and adsorp-tion of SDTBAT and SBOTTAs collectors using standard DFT and AIMD-MLFF.

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

TSHEPO RONALDO MAAKA (UNIVERSITY OF LIMPOPO)

Description

This study adopted the density functional theory (DFT) and ab-initio molecular dynamics (AIMD) modelling technique imbedded within the Vienna ab-initio simulation package (VASP). The machine learned force field (MLFF) was utilised for robustness of the AIMD simulations. These methods were adopted in the current study to understand the behaviour of platinum group minerals (PGMs) such as PtBiTe mineral at room temperature (300 K). The DFT surface energies results showed that PtBiTe (100) surface was the most stable surface with the surface energy of 0.75 J/m2, which corresponded with the MLFF results depicting surface energy 0.73 J/m2. Using the DFT at 0 K, the adsorption of the SDTBAT and SBOTTAs on the PtBiTe mineral surface were found to be –145.57 kJ/Mol and –112.01 kJ/Mol, respectively, and using AIMD-MLFF the adsorption energies were –182.23 kJ/Mol for SDTBAT and –430.22 kJ/Mol for SBOTTAs. Thus the adsorption of the two collectors on the mineral surface both improved at room temperature. It was clear that the SDTBAT adsorbed stronger at DFT level, while the SBOTTAs had strong adsorption at AIMD-MLFF level.This showed that MLFF was robust and improved the perfor-mance of the AIMD simulations significantly. As such the SBOTTAs is predictede to be the best collector for maslovite mineral recovery.

Keywords: PGMs, AIMD, MLFF, Surface, Collectors, Adsorption