Speaker
Description
Pyrite is an abundant mineral that is usually found in association with a number of base metal sulphide (BMSs) and understanding its interaction with collectors is key in unravelling its depression mechanism. This requires a highly selective collector to target and float the desired mineral, which is significant in designing collector molecules. The modification of collectors offers hope to enhance the performance of the collectors to have strong binding with high selectivity. The density functional theory with dispersion correction (DFT-D) and the ab-initio molecular dynamics with machine learned force-field (AIMD-MLFF) within the Vienna ab-initio simulation package (VASP) technique were used to modify and ad-sorb heterocyclic collectors such as 2-mercaptobenzothiazole (MBT), 2-mercaptobenzoxazole (MBO) and 2-mercaptobenzimidazole (MBI) by addition of an allyl group. The DFT-D adsorption mechanisms showed that the collectors preferred to bind on the Fe atoms on chalcopyrite (100) mineral surface. Fur-thermore, the adsorption energies showed that the modified MBO gave strong adsorption (–107.51 kJ/mol). The AIMD-MLFF training at 300 K of modified MBO on the surface showed that under dry and hydrated conditions the adsorption energies were –228.07 kJ/mol and –180.58 kJ/mol, respectively. This suggested that the modified MBO adsorbs stronger at 300 K and the adsorption energy was reduced for hydrated condition. As such the modified MBO may be used to enhance the recovery of pyrite amongst the modified heterocyclic collectors.
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