Flotation Separation Mechanism of Kyanite Group Minerals and Quartz: A Computational Chemistry Simulation
XU Hongfeng1, NIN Yanping2
1.Heilongjiang Mining Group Co Ltd, Harbin 150030, Heilongjiang, China;
2.School of Mining Engineering, Heilongjiang University of Science and Technology, Harbin 150022, Heilongjiang, China
Abstract:The crystal structure and surface properties of minerals and the mechanism of interaction between minerals and flotation agents were systematically analyzed by means of quantum chemical calculation and molecular dynamics simulation. Meanwhile, the flotation mechanism of kyanite minerals and quartz was discussed. The results show that the differences in the surface properties of kyanite, andalusite, sillimanite and quartz determine the differences in floatability, and citric acid can increase the floatability difference between kyanite minerals and quartz. The simulation result of computational chemistry is consistent with the experimental result of flotation.
许洪峰, 牛艳萍. 计算化学模拟分析蓝晶石族矿物与石英的浮选机理[J]. 矿冶工程, 2024, 44(1): 72-76.
XU Hongfeng, NIN Yanping. Flotation Separation Mechanism of Kyanite Group Minerals and Quartz: A Computational Chemistry Simulation. Mining and Metallurgical Engineering, 2024, 44(1): 72-76.
[1] 许 青. 金属—有机骨架材料中气体吸附分离及材料改性设计的分子模拟研究[D]. 北京:北京化工大学, 2010.
[2] 王进明,王毓华,余世磊,等. 十二烷基硫酸钠对黄锑矿浮选行为的影响及作用机理[J]. 中南大学学报(自然科学版), 2013,44(10):3955-3962.
[3] Pfrommer B G, Cté M, Louie S G, et al. Relaxation of crystals with the quasi-Newton method[J]. Journal of Computational Physics, 1997, 131(1):233-240.
[4] 金俊勋. 红柱石族同质多象体矿物浮选行为与机理研究[D]. 武汉:武汉理工大学, 2016.
[5] 牛艳萍,李 亚,王英凯,等. 油酸钠浮选体系中蓝晶石族矿物与石英的交互影响[J]. 有色金属工程, 2022,12(10):86-94.
[6] 林彬荫,张新玉,丁玉峰,等. 我国“三石”的现状与展望[C]//中国耐火材料工业协会. 中国耐火材料工业全面、协调、可持续发展战略研讨会论文集. 2005:151-157.
[7] Segall M D, Lindan P J, Probert M J, et al. First-principles simulation: ideas, illustrations and the CASTEP code[J]. Journal of Physics-Condensed Matter, 2002,14(11):2717-2744.
[8] 张敬来. 密度泛函理论在Π电子共轭体系中的运用[M]. 开封:河南大学出版社, 2004.
[9] Sholl S D, Steckel J A. 密度泛函理论[M]. 李 健,周 勇 译. 北京:国防工业出版社, 2014.
[10] 陈智杰,高惠民,任子杰. 柠檬酸对蓝晶石浮选行为的影响研究[J]. 中国矿业, 2016,25(7):125-129.
[11] NIU Yanping, SUN Chuanyao, YIN Wanzhong, et al. Selective flotation separation of andalusite and quartz and its mechanism[J]. International Journal of Minerals, Metallurgy and Materials, 2019,26(9):1059-1068.
[12] DONG Hongjun, CHEN Jin. Study on bonding mechanism between sillimanite and collectors by quantum chemistry calculation[J]. Journal of Central South University of Technology, 1995(2):66-70.
[13] 张 英,王毓华,胡岳华. 白钨矿与萤石、方解石电子结构的第一性原理研究[J]. 稀有金属, 2014,38(6):1106-1113.
[14] 潘兆橹. 结晶学及矿物学 下册(第三版)[M]. 北京:地质出版社, 1994.
[15] Ohuchi F S, Ghose S, Engelhard M H, et al. Chemical bonding and electronic structures of the Al2SiO5 polymorphs, andalusite, sillimanite, and kyanite: X-ray photoelectron- and electron energy loss spectroscopy studies[J]. American Mineralogist, 2006,91(5-6):740-746.
[16] 林彬荫. 蓝晶石 红柱石 硅线石[M]. 北京:冶金工业出版社, 2011.
[17] 韩永华. 高岭石、蒙脱石表面性质及其分散机理的量子化学研究[D].北京:中国矿业大学, 2017.