Molecular Modelling Based Selection & Design Of Selective Reagents For Beneficiation Of Alumina Rich Iron Ore Slimes

Beneficiation of alumina rich iron ore slimes is a major challenge for the Indian iron ore industry. One of the methods by which this problem might be addressed is by design/screening of suitable reagents (flocculants/depressants/collectors) which act selectively towards either aluminum containing minerals (gibbsite and kaolinite) or iron bearing minerals (hematite and goethite) in order to separate them. Our earlier work indicates that separation of iron oxide minerals from gibbsite is relatively more difficult than from kaolinite. Accordingly, our research work has been focused on finding selective reagents for iron oxide ? gibbsite separation. We have performed density functional theory (DFT) computations to evaluate the interaction energies of seven different reagent groups - carboxylic acid, flotol, hydroxamic acid, phosphonic acid, iminobismethyl phosphoric acid, xanthate and starch with hematite and gibbsite surfaces. The objective was to identify if any of these groups show selective adsorption towards one of the mineral surfaces. Among all these reagents, starch exhibits the highest selectivity towards the hematite surface with a difference in interaction energy of ~63 kcal/mol between hematite and gibbsite surfaces. This is consistent with experimental findings at our laboratories on slime samples from Noamundi mines wherein it is being observed that usage of starch as a flocculant does lead to an improvement in the final grade of the ore with significant reduction in the Al-content. A binuclear complexation mechanism based on affinity between Fe and Ostarch atoms combined with a geometrical templating effect, arising out of a close correspondence between Fe-Fe distance on the hematite surface and O-O distance in starch, is proposed to explain the strong adsorption of starch on hematite surface. Keywords: slimes, iron ore, alumina, hematite, gibbsite, DFT, adsorption, flocculants