(中機國際工程設計研究院有限責任公司，長沙 410007)
摘 要: 采用密度泛函理論模擬計算白鎢礦(001)和螢石(111)解理面的結構特征及空間質點分布，并通過對羥肟酸與礦物表面吸附構型的分析，指出羥肟酸中非極性基對極性基官能團結構的影響會繼而影響羥肟酸對白鎢礦和螢石的選擇性。論文基于該思路設計并合成一種新型的6-鄰環(huán)己烷二甲酰亞胺基己基羥肟酸捕收劑(DIHHA)。通過核磁共振、元素分析以及紅外光譜對合成產品進行表征，并對環(huán)己烷羥肟酸(CHA)進行了捕收劑的純礦物浮選實驗以及人工混合礦浮選實驗。結果表明：DIHHA顯示出比CHA更佳的選擇性，是一種極具前景的白鎢礦-螢石分離捕收劑。該實驗結果與理論計算推測結果非常吻合，證明采用密度泛函理論模擬計算礦物晶體表面及捕收劑分子空間結構，并結合吸附構型分析，能夠為捕收劑分子設計提供有效指導。
關鍵字: 密度泛函理論；白鎢礦；空間結構；羥肟酸
（China Machinery International Engineering Design and Research Institute Co., Ltd., Changsha 410007, China）
Abstract:According to the structure characteristics and spatial distribution of scheelite (001) and fluorite (111) cleavage surfaces calculated by the density functional theory, together with the analysis of adsorption model of hydroxamic acid with crystal surfaces, the selectivity of hydroxamic acid collector for scheelite flotation separation was thought to be affected by the structure of the polar group, which was affected by the non-polar groups. Based on this idea, a new type of (6-(1,3-dioxooctahydro-2H-isoindol-2-yl)-N-hydroxyhexanamide) (DIHHA) collector was designed and synthesized. The synthetic products were characterized by NMR, elemental analysis and infrared spectroscopy. The scheelite and fluorite pure mineral flotation and artificial mixed minerals flotation experiments of DIHHA were studied by compared with cyclohexane hydroxamic acid (CHA). The results show that DIHHA has better selectivity than CHA and is a promising new collector for flotation separation of scheelite and fluorite. The experimental results are in good agreement with the theoretical calculations, which indicates that the simulation calculation of mineral crystal surface and collector molecular structure by density functional theory, combined with the adsorption configuration analysis, can provide effective guidance for the design of collector molecules.
Key words: density functional theory; scheelite; spatial structure; hydroxamic acid
