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First-Principles Calculations for Flotation Separation of Magnesite and Hornblende
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Lixin DONG1, Shujuan DAI1, Pengcheng LI1, Xiaolei ZHOU2, Bin ZHOU3
Mining Research and Development | 2025, 45(10) : 242 - 250
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Mining Research and Development | 2025, 45(10): 242-250
First-Principles Calculations for Flotation Separation of Magnesite and Hornblende
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Lixin DONG1, Shujuan DAI1, Pengcheng LI1, Xiaolei ZHOU2, Bin ZHOU3
Affiliations
  • 1.School of Mining Engineering, University of Science and Technology Liaoning, Anshan, Liaoning 114051, China
  • 2.Department of Industry and Information Technology of Liaoning Province, Shenyang Liaoning 110032, China
  • 3.Liaoning Huaziyu Technology Co., Ltd., Haicheng, Liaoning 114200, China
Published: 2025-10-25
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Based on the first-principles of density functional theory, quantum chemical calculations were performed using the CASTEP module of Materials Studio (MS) software to simulate and optimize the crystal structure, cleavage surface, and adsorption models of magnesite and hornblende in adsorption with reagents. On this basis, the band structure and density of states of magnesite and hornblende were analyzed. The adsorption energies of dodecylamine and the novel collector KDLX on the magnesite (104) and amphibole (110) surfaces were obtained, respectively. The results show that the band gap widths of magnesite and hornblende are 4.920 eV and 3.962 eV. The optimized crystal structure has a better stability. The ammonium hydrogen atoms in dodecylamine and KDLX undergo hydrogen bonding and physical adsorption with the oxygen atoms of minerals. Compared with dodecylamine, KDLX has a stronger adsorption capacity for hornblende and it is predicted that the collector can be used for flotation removal of silica-containing gangue minerals in magnesite ore. This study has revealed the surface characteristics of minerals and the adsorption mechanism of reagents, which has a guiding significance for the flotation separation of magnesite and hornblende and the selection of flotation reagents.

Magnesite  /  Hornblende  /  First-principles  /  MS simulation  /  Adsorption mechanism
Lixin DONG, Shujuan DAI, Pengcheng LI, Xiaolei ZHOU, Bin ZHOU. First-Principles Calculations for Flotation Separation of Magnesite and Hornblende[J]. Mining Research and Development, 2025 , 45 (10) : 242 -250 .
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Year 2025 volume 45 Issue 10
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  • Receive Date：2024-11-27
  • Online Date：2026-02-06
  • Published：2025-10-25
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  • Received：2024-11-27
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Affiliations
    1.School of Mining Engineering, University of Science and Technology Liaoning, Anshan, Liaoning 114051, China
    2.Department of Industry and Information Technology of Liaoning Province, Shenyang Liaoning 110032, China
    3.Liaoning Huaziyu Technology Co., Ltd., Haicheng, Liaoning 114200, China
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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