中南大学学报（自然科学版）2025，Vol.56Issue(4)：1259-1274,16.DOI:10.11817/j.issn.1672-7207.2025.04.001
密度泛函理论在矿物浮选领域中的应用
Applications of density functional theory in the field of mineral flotation
摘要
Abstract
With the continuous development of density functional theory(DFT)and the improvement of computer hardware performance,it has become possible to analyze the surface and interface properties of substances from the electronic/atomic/molecular level through theoretical calculations,and its applications are becoming increasingly widespread.The research status and progress of density functional theory in the field of mineral flotation chemistry in recent years were introduced.The intrinsic properties of minerals were mainly studied from the aspects of electronic structure,lattice defects and crystal plane anisotropy.The properties of flotation agents were evaluated from the aspects of reactivity of active groups,activity of reaction sites and DFT and machine learning-assisted flotation reagent screening.The interaction mechanism between mineral and reagent was analyzed in terms of adsorption type,adsorption energy and adsorption configuration.The results show that density functional theory has played a guiding and promoting role in the development of mineral flotation chemistry,and will have broader application prospects in the future.关键词
密度泛函理论/矿物/浮选Key words
density functional theory/mineral/flotation分类
矿山工程引用本文复制引用
姚瑶,徐世红,郑仁基,孙伟,高志勇..密度泛函理论在矿物浮选领域中的应用[J].中南大学学报（自然科学版）,2025,56(4):1259-1274,16.基金项目
国家自然科学基金资助项目(52204300) （52204300）
湖南省教育厅科学研究项目(24B0024)(Project(52204300)supported by the National Natural Science Foundation of China （24B0024）
Projects(24B0024)supported by the Scientific Research Project of Hunan Provincial Department of Education) （24B0024）
