Molecular Mechanics Analysis of Flotation Behavior in Chalcopyrite or Malachite-Xanthates System

Flotation of chalcopyrite and unactivated malachite with xanthates (ethylxanthate, butylxanthate, octylxanthate and dodecylxanthate) is studied in this paper. Minerals interacted with xanthates are detected by FTIR, and simulated by molecular mechanics. It shows that chalcopyrite can be floated with 4 kinds of xanthates, and unactivated malachite can?t be floated with ethylxanthate but can be floated directly with later 3 kinds of xanthates while characteristic absorption peaks of those four kinds of xanthates are all detected by FTIR on chalcopyrite and malachite surface. After simulating the interaction between xanthate and mineral, it shows that H2O and OH-can interact with chalcopyrite and malachite, and their interaction energy may be so called energy bulwark which must be overcome by collector when collector interacts on minerals; the two sulfur atoms in xanthate group interact with copper and neighbor iron atoms on chalcopyrite. It also shows that molecular mechanics results with logP of collectors can interpret the mechanism of xanthate-mineral on atom scale.