Electron Bandstrncture of Smithsonite and Its Mechanism of Flotation Using Hydroxamate as Collector
The electronic structure of the smithsonite surface (1011) and hydroxamate were calculated by density functional theory (DFT) at PBE level for illuminating the floatation process of smithsonite,and the absorbing models of hydroxamate collector on smithsonite surface were also studied with molecular dynamics simulation software-Materials Studio.Furthermore,the adsorptions of flotation reagents on the mineral surface in the vacuum and aqueous environment were discussed.The results show that Femi energy of smithosonite (1011) plane is 3.05eV,and the band gap is 3.527eV.The partial density of states (PDOS) of smithsonite (1011) indicates that Zn-O bonds on the minerals surface are highly polar.In the molecular simulation model,distances between two O atoms of hydroxamate and Zinc of smithsonite were 2.896(A) and 2.992(A) respectively,and the interaction energy was-39.480kcal/mol.While in aqueous environment,distances between oxygen and Zinc were 3.453(A) and 3.998(A),the interaction energy was -35.454kcal/mol.The results indicate that water prevents hydroxamate adsorbing on the mineral and O atoms of hydroxamate play an important role in the floatation process.
hydroxamate Molecular modeling Flotation mechanism Molecular dynamics Density functional theory
Qin Wei Xu Sheng-Ming Xu Gang Xie Qiang Wang Cheng-Yan
Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China;School of Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China School of Chemical & environmental Engineering, ChinaUniversity of Mining & Technology(Beijing), Bei Beijing General Research Institute of Mining and Metallurgy, Beijing 100070, China
国际会议
南京
英文
174-184
2012-05-13（万方平台首次上网日期，不代表论文的发表时间）