CAJ | 학술논문

量子化学理论的发展特别是密度泛函理论的提出和发展成熟以及计算硬件水平的提高，使得通过计算对物质内部结构和其微观性质进行探索成为可能。文中对量子化学中的密度泛函理论进行了介绍，并就密度泛函理论在选矿中对矿物表面、矿物结构和浮选药剂的研究进行了阐述。通过对矿物表面、矿物结构以及浮选药剂分子的量子化学计算，可以得到矿物表面微观性质、矿物内部结构以及药剂分子与矿物的相互作用关系对矿物选别的影响。在应用密度泛函理论时，还要善于与具体实验和各种谱学方法相结合，这样才能为选矿工作提供坚实可靠的理论基础。
양자화학이론적발전특별시밀도범함이론적제출화발전성숙이급계산경건수평적제고，사득통과계산대물질내부결구화기미관성질진행탐색성위가능。문중대양자화학중적밀도범함이론진행료개소，병취밀도범함이론재선광중대광물표면、광물결구화부선약제적연구진행료천술。통과대광물표면、광물결구이급부선약제분자적양자화학계산，가이득도광물표면미관성질、광물내부결구이급약제분자여광물적상호작용관계대광물선별적영향。재응용밀도범함이론시，환요선우여구체실험화각충보학방법상결합，저양재능위선광공작제공견실가고적이론기출。
The exploration to the mineral internal structure and microscopic properties becomes a reality with the development of quantum chemistry theory especially the density functional theory (DFT) being put forward and fully developed and the improvement of computing hardware. This paper introduces the DFT and elaborates its applications to the mineral surface , the mineral structure and the reagents in detail. The influence of the mineral surface microscopic properties , the mineral internal structure and the interaction relationship between reagent molecules and minerals on the microscopic properties is obtained by applying quantum chemistry calculation to the mineral surface , mineral structure and flotation reagent. DFT should be combined with specific experiment and spectroscopy methods to provide a solid and reliable theoretical basis to mineral processing.