Advances in application of theoretical computations in copper oxide mineral flotation

Abstract

Copper is an important strategic mineral resource for national defense security and economic development. With the gradual decrease in easy-to-mining and processing copper sulfide mineral resources, how to efficiently utilize low-grade and difficult-to-process copper oxide mineral resources has attracted more and more attention. Previous work has made some breakthroughs, and this article will provide a review of the latest achievements in the theoretical research of oxide copper mineral flotation based on the principles of coordination chemistry, crystal chemistry, and solution chemistry, focusing on the application research progress of two molecular computation methods: first-principles calculations (including quantum chemistry (QC) and density functional theory (DFT)) and molecular dynamics simulation (MD). The application of these methods has two aspects: first, to calculate and analyze the properties of commonly used reagent molecules in oxide copper ore flotation, and then to design reagent molecules that enhance flotation efficiency. Second, to simulate the interaction mechanisms of multiphase solid and liquid interface chemistry and interfacial assembly between mineral grains and between mineral crystal surfaces and reagent molecules. In addition, the research progress of popular machine learning algorithms for efficiently developing accurate force field parameters for oxide copper mineral flotation dynamics simulation is also discussed. Finally, we further prospect the application of theoretical computations in the flotation of oxide copper minerals.