Molecular modelling and synthesis of a new collector O -butyl S -(1-chloroethyl)carbonodithioate for copper sulfide ore and its flotation behavior

Based on the homology principle in advanced pharmaceutical chemistry, a new high efficiency and low toxicity collector, -butyl -(1-chloroethyl)carbonodithioate, was designed. By using molecular simulation technology, MS (Materials Studio) was used to build the molecular model of the collector. The molecular structure was relaxed and optimized. The process of interaction between reagent and mineral surface was simulated and the interaction energy of reagent and mineral surface was calculated by density functional theory (DFT). The interaction process of the new collector and butyl xanthate on the mineral surface and the interaction energy of these two reagents and mineral surface were compared. The molecular structure of the new collector was designed from the perspective of the difference of the interaction energy between the reagents and the mineral surface. According to the results of molecular design and modelling, the new collector was synthesized. The flotation tests of pure minerals and real ores were carried out to verify the new collector. The experimental results showed that the collector has the characteristics of low toxicity, high selectivity, moderate collecting ability and low cost, and it is more suitable for flotation of the complex and refractory copper sulfide with low grade and fine dissemination.