Wencheng Li , Zhijun Ma , Xingyuan Weng , Yunsheng Zheng , Hao Guo , Huiling Xing , Zhuomin Li , Linfeng Cheng
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引用次数: 0
Abstract
The flotation separation of quartz and muscovite, typical silicate minerals, is a notable challenge in mineral processing. Herein, first-principles calculations were employed to elucidate the fundamental causes of the differences between the flotation behaviors of the two minerals at the atomic scale. The electron transfer, chemical bonding information, projected density of states, and charge difference density of the two minerals were calculated through density functional theory and compared. The results suggest that quartz contains only SiO strongly polar covalent bonds, whereas the structure of muscovite is dominated by SiO covalent bonds, with the substitution of Si4+ with Al3+ introducing ionic AlO bonds. At the same time, K+ in the interlayer compensates for the charge imbalance through pure ionic bonds. The computed adsorption energies of the cationic trapping agent dodecyl amine on quartz and muscovite were −2.103 and −5.879 kcal/mol, respectively, which is a notable difference. In line with the findings of flotation studies, this suggests that dodecyl amine can be adsorbed on both quartz and muscovite, but the adsorption is stronger on muscovite.
期刊介绍:
Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.