Computational Insights into the Interaction Mechanism of Floatation Reagents with Chalcopyrite and High-Throughput Screening Floatation Reagent for Copper Ores

"A lot of floatation reagents (collectors, inhibitors and regulators) for the beneficiation of copper ores have been well developed in the past century. However, it is still unclear about the micro interaction mechanism of these flotation reagents with copper ores. In this paper, the interaction mechanism of these flotation reagents with the copper atom on chalcopyrite has been systematically investigated by first principle DFT (density functional theory) calculations. Thirty-four specific common functional groups linked with the same hydrocarbon chain (ethyl) are optimized at a B3LYP/def2-TZVP level, the solvation effect was included with the SMD solvation model. The analysis of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and nature bond orbital (NBO) charge of these reagents reveals their potential applications to other types of copper-bearing mineral. Further investigation of the thermodynamics calculations gives more reliable data to screen collectors or inhibitors for copper-bearing mineral. The flotation results from carefully reviewed literatures are in good agreement with the calculation results. This work might also shed new light on the development and discovery of highly efficient and selective flotation reagents with low cost based on the computational methods.INTRODUCTION Froth flotation,(Shean & Cilliers, 2011) a mineral processing approach, is applied to efficiently enrich valuable minerals from the mixture, which is achieved according to the dictinctive surface properties of minerals. In the past century, researchers have develped an aboundant of flotation reagents by extraction or synthetize, and many carefully selected reagents might die in the bench tests or the pilot tests before the pratice.(Bulatovic & SrdjanM, 2007) Generally, it involves a lot of cost and tedious works by conducting flotation tests to screen flotation reagents. Flotation reagents have been boomed robustly with the developing of the organic synthesis.(Liu, Yang, & Zhong, 2017) Reseachers found the specific properties of a reagent are determined by its functional groups and the length of the hydrocarbon, where the functional group is assigned as the adsorption site to adsorb onto mineral surfaces and the hydrocarbon chain is called as a hydrophobic group."