Forecasting Perspective Reagents for Flotation on the Screening Basis of Chemical Compounds

Molecular models of complexes of poorly studied bismuth, gold, and arsenic mineral clusters and reagents were created for use in collector activity forecasting using Chem Bio 3D and ChemOffice2005, with optimization by MM2. The density functional theory approach was used to determine HOMO, LUMO, SOMO, and total energies, atomic charges, and s, p, d- populations for various compounds. The structure-based virtual screening (SBVS) and docking technique was proposed to reduce the vast number of compounds to a more manageable number for selection of potential flotation candidates. The prognosis of collector activity evaluation (PCAE) strategy was proposed as a consistent approach to estimate the interaction between a collector and a mineral cluster as the difference between the total energy and sum of cluster energy and collector energy to search the analogue of butyl xanthate. The negative relationship between PCAE and flotability was shown. The combinations of dialkylamino sulfhydryl collectors can be considered as prospective reagents for gold-bearing sulfide ore flotation. These results were confirmed by experimental data in ore flotation. The increase in recovery of gold and bismuth with the aid of a combination of reagents has been established and additional cyanidation of tailings has been avoided.