Research progress in application of computational chemistry in flotation of chalcopyrite
Copper,as a strategic key metal,occupies a central position in the development of national economies and emerging industries,and chalcopyrite is an important source. As a key means of separating chalcopyrite,flotation technology requires innovative reagents to promote the green and sustainable development of the industry. At present,exploring the interaction mechanism between reagents and chalcopyrite from microscopic perspectives such as mineral crystal chemistry,solid-state physics and coordination chemistry has become the core problen in basic research on flotation separation. With the leap in high performance computing and AI technology,computational chemistry has provided powerful tools for studying the flotation behavior of minerals. This article focuses on the flotation system of chalcopyrite,summarizes the application progress of new collectors and inhibitors,and elaborates on the recent achievements of computational chemistry in flotation reagent design,mineral crystal and surface interface structure analysis,and reagent interface mechanism exploration. In the simulation of chalcopyrite calculation,model construction and method parameter setting are crucial,and special attention should be paid to its magnetism and strong correlation. Antiferromagnetism and Hubbard U correction strategies are often used and parameters need to be optimized for specific systems. In addition,the non-ideality and charge characteristics of mineral surfaces require charge compensation during calculations. Current research mainly focuses on static structural simulation,lacking consideration of dynamic interface effects. In the future,high-precision calculation methods should be developed,such as methods for strongly correlated systems,and models and parameters should be optimized through system testing to simulate charged defect systems more accurately. At the same time,by combining machine learning technology,a high-precision large-scale system interface force field model should be constructed to achieve high-precision molecular dynamics simulation of the complex surface interface system of chalcopyrite,providing solid theoretical and methodological support for the efficient,clean,and refined utilization of copper resources.
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维普
