Forecasting of Perspective Flotation Reagents on the Base of Structure Based Virtual Screening

The molecular models of complexes of poorly studied mineral clusters and reagents in developing the principles of evaluation of forecasting in flotation reagent activity have been created and optimized by using Chem Bio 3D and ChemOffice2005 by Cambridge Soft with optimization by MM2. It is proposed to use structure based virtual screening (SBVS) and reduce enormous amount of chemical compounds to a more manageable number for synthesis and screening which could lead to potential flotation candidates. The metal tellurides and arsenic sulfides as poorly explored types of minerals have been investigated. HOMO, SOMO, LUMO and total energies, atomic charges and s, p, d-population were determined for the various compounds. The strategy of prognosis of collector activity evaluation (PCAE) has been proposed as a consistent approach to estimate the interaction between a collector and a mineral cluster to search the analogue of butyl xanthate. The relationship between PCAE and flotability has been established. Our results indicate that the lower PCAE the stronger the interaction between the collector and the mineral cluster. The binary complexes of various reagents on the mineral surface have been studied. It was shown that the lowest magnitude of PCAE was obtained for arsenopyrite with binary mixture of dibutyl dithiophosphoric acid and diethylaminoethyl xanthic acid that indicated the high chemical activity of the combination of reagents. Forecasting of perspective flotation reagents by screening of chemical compounds and theoretical results obtained from research can provide a basis for innovative technology in mineral processing.