Molecular Modeling as an Approach for Flotation Reagents Selection

In the present study computational modeling of minerals and reagents was performed using Chem Bio 3D and ChemOffice2005 by Cambridge Soft with optimization by MM2. The semi empirical calculations were provided by MOPAC. Molecular structures of antimony clusters were created. DTF approach was used to determine energies such as HOMO, LUMO and SOMO. Absolute hardness and chemical potential by Pearson and Parr have been calculated. 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 as a difference of total energy and sum of cluster energy and collector energy. To improve the separation of minerals the method of complex formation between collectors and mineral clusters was harnessed. The probable increasing collecting ability of sulfhydril collectors for stibnite follows the order as butyl xanthic acid (BXA), dimethyldithiocarbamic acid (DMDTCA), piperidine dithiocarbamic acid (PDTCA), mixture of butyl xanthic acid and dithiocarbamic acid (BXA+DTCA), Bis (2- (dibutylamino) ethyl) dithiophosphonic acid (DBAEDTPA) and diethyl aminoethylxanthic acid (DEAEXA). Dialkylamino sulfhydryl collectors can be considered as prospective reagents for stibnite ore flotation. The results obtained were confirmed by experimental data in ore flotation.