摘要
基于密度泛函理论的第一性原理,利用软件Materials Studio(MS)的CASTEP模块进行量子化学计算,模拟优化了菱镁矿和角闪石的晶体结构、解理面和与药剂发生作用的吸附模型,在此基础上分析了菱镁矿和角闪石的能带结构、态密度,并求得十二胺、新型捕收剂KDLX分别与菱镁矿(104)面和角闪石(110)面的吸附能。结果表明:菱镁矿和角闪石的禁带宽度分别为4.920 eV和3.962 eV,优化后的晶体结构具有更好的稳定性;十二胺、KDLX中的铵根氢原子与矿物的氧原子发生氢键作用和物理吸附作用,相比于十二胺,KDLX对角闪石具有更强的吸附能力,预测该捕收剂可用于浮选脱除菱镁矿石中的含硅脉石矿物。研究揭示了矿物的表面特性和药剂的吸附机理,对菱镁矿与角闪石的浮选分离和浮选药剂选择具有指导意义。
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(1l0)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.
作者
董丽鑫
代淑娟
李鹏程
周晓蕾
周滨
DONG Lixin;DAI Shujuan;LI Pengcheng;ZHOU Xiaolei;ZHOU Bin(School of Mining Engineering,University of Science and Technology Liaoning,Anshan,Liaoning 114051,China;Department of Industry and Information Technology of Liaoning Province,Shenyang Liaoning 110032,China;Liaoning Huaziyu Technology Co.,Ltd.,Haicheng,Liaoning 114200,China)
出处
《矿业研究与开发》
北大核心
2025年第10期242-250,共9页
Mining Research and Development
基金
辽宁省科技计划重点研发项目(2024JH2/102400013)
国家自然科学基金项目(51874168)。
关键词
菱镁矿
角闪石
第一性原理
MS模拟
吸附机理
Magnesite
Hornblende
First-principles
MS simulation
Adsorption mechanism
