Application of Advanced Quantum Chemistry in Mineral Flotation

A special issue of Minerals (ISSN 2075-163X). This special issue belongs to the section "Mineral Processing and Extractive Metallurgy".

Deadline for manuscript submissions: closed (10 November 2023) | Viewed by 3255

Special Issue Editors


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Guest Editor
School of Resources, Environment and Materials, Guangxi University, Nanning 530004, China
Interests: flotation theory; reagents; DFT simulation

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Guest Editor
School of Mineral Processing and Bio-engineering, Central South University, Changsha 410083, China
Interests: precision separation physical chemistry of key minerals and elements; quantum chemistry of mineral processing and metallurgy

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Guest Editor
Key Laboratory of Separation and Processing of Symbiotic-Associated Mineral Resources in Non-ferrous Metal Industry, National Engineering Laboratory for Efficient Utilization of Indium and Tin Resources (Beijing), School of Chemical & Environmental Engineering, China University of Mining & Technology (Beijing), Beijing 100083, China
Interests: mineral engineering; mineral materials; separation and purification; coal flotation; adsorption mechanism
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Special Issue Information

Dear Colleagues,

Mineral resources provide an important material basis for the development of the national economy and society. However, with complex low-grade resources gradually becoming a main raw material, problems concerning these materials’ low separation efficiency and severe environmental impacts and the insufficient comprehensive utilization of traditional flotation technology are becoming increasingly prominent. The efficient development and utilization of mineral resources requires the refinement of the mineral flotation process. Advanced quantum chemistry (including valence bond theory, coordination field theory, molecular orbital theory and density functional theory), as a precise science for studying the microstructure and change laws of substances at atomic and molecular levels, serves as a powerful tool for research on mineral flotation processes and the transition of the mineral flotation process from a semi-empirical traditional discipline to a fine engineering science.

This Special Issue aims to summarize recent progress in the research on advanced quantum chemistry and computational simulation methods for the mineral flotation process. Three sections will be covered:

Section 1: Applications of advanced quantum chemistry in the study of flotation reagents.

Section 2: Applications of density functional theory in the study of mineral crystal and surface and interface structure properties.

Section 3: Applications of density functional theory in the study of mineral–reagent and mineral–mineral interface chemistry.

This Special Issue will enrich and improve the basic physical and chemical theory of the mineral flotation process and provide a reference for research on the flotation process. Relevant research results can provide theoretical and methodological guidance for the efficient and precise separation of complex and refractory mineral resources.

Prof. Dr. Jianhua Chen
Prof. Dr. Chenyang Zhang
Prof. Dr. Jiushuai Deng
Guest Editors

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Keywords

  • quantum chemistry
  • flotation reagents
  • mineral crystal and surface structure
  • mineral interface chemistry
  • interface chemistry of mineral separation

Published Papers (3 papers)

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Research

9 pages, 4304 KiB  
Article
Study on the Galvanic Interaction of Gold and Main Associated Minerals Based on Density Functional Theory
by Miao Wang, Wenjuan Li, Guan Le, Jianhua Chen, Xi Yang, Yuqiong Li, Shuyu Huang, Jiankang Wen and Yongsheng Song
Minerals 2023, 13(9), 1157; https://doi.org/10.3390/min13091157 - 31 Aug 2023
Viewed by 639
Abstract
The galvanic interaction of gold and associated sulfide minerals in thiocyanate systems has a significant impact on gold leaching. The density functional theory was used to further reveal the galvanic interaction between gold and associated minerals. The electron transfer between gold and its [...] Read more.
The galvanic interaction of gold and associated sulfide minerals in thiocyanate systems has a significant impact on gold leaching. The density functional theory was used to further reveal the galvanic interaction between gold and associated minerals. The electron transfer between gold and its associated minerals at different galvanic interaction distances was simulated. The results show that with the increase of the contact distance between pyrite and gold, the charge of pyrite increases, indicating that it is losing electrons gradually; the charge of arsenopyrite and chalcocite decreases with the rise of the contact distance between gold and pyrite, suggesting that they are gaining electrons. In addition, gold has the greatest influence on the gain and loss of electrons in pyrite and arsenopyrite and has the least influence on chalcocite. Through the calculation of the density of states, it is found that different distances of galvanic interaction have a great influence on the density of states of surface atoms under the action of pyrite and arsenopyrite with gold but have little effect on the density of states of surface atoms under the action of chalcocite with gold. Full article
(This article belongs to the Special Issue Application of Advanced Quantum Chemistry in Mineral Flotation)
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17 pages, 4862 KiB  
Article
Characteristics of Gold Minerals in Gold Concentrate with a High Copper Content and Effective Gold Recovery via Flotation and Ammonia Pretreatment–Cyanidation Leaching
by Yuebing Liu and Shuming Wen
Minerals 2023, 13(8), 1088; https://doi.org/10.3390/min13081088 - 15 Aug 2023
Viewed by 1189
Abstract
The characteristics of ultrafine gold minerals in gold concentrate with a high copper content produced by a large gold mining company in Shandong Province were determined via chemical composition analysis, phase analysis, and mineral liberation analysis. The results showed that the concentrate contained [...] Read more.
The characteristics of ultrafine gold minerals in gold concentrate with a high copper content produced by a large gold mining company in Shandong Province were determined via chemical composition analysis, phase analysis, and mineral liberation analysis. The results showed that the concentrate contained 48.13 g/t gold, which was mainly in the form of native gold and electrum. Regarding the gold mineral particles, 57.65% were completely liberated and 35.75% were associated with chalcopyrite and pyrite. The remainder mainly comprised wrapped intergrowths. The cumulative distributions of native gold and electrum fractions with diameters of less than 75 µm were 82.55% and 90.15%, respectively. Enhanced Cu–S bulk flotation, and then, Cu–S separation from the raw material were proposed to effectively enrich the gold minerals and decrease the treatment throughput during the leaching operation. The optimized conditions yielded a concentrate with a high copper content (3.89% Cu and 545.62 g/t Au contents, and 83.15% Cu and 77.54% Au recoveries) and a concentrate with a high sulfur content (0.059% Cu and 15.03 g/t Au contents, and 83.15% Cu and 21.28% Au recoveries). The capacity of the subsequent leaching process was reduced by 25%. Ammonia pretreatment was introduced to decrease the adverse effect of copper on cyanidation leaching for the copper concentrate. Under the optimized leaching conditions, gold dissolution reached 99.76%, which was approximately 4% higher than that obtained via direct leaching. The NaCN consumption decreased over 10 kg/t. These results could serve as a valuable reference for the economic and green utilization of gold resources from concentrate with a high copper content. Full article
(This article belongs to the Special Issue Application of Advanced Quantum Chemistry in Mineral Flotation)
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14 pages, 4753 KiB  
Article
The Influence of Surface Heterogeneity of Fluorite on the Adsorption of Alkyl Sulfonates
by Yuhao He, Zengzi Wang, Zijie Ren, Renji Zheng, Huimin Gao and Zhijie Chen
Minerals 2023, 13(8), 1005; https://doi.org/10.3390/min13081005 - 28 Jul 2023
Cited by 1 | Viewed by 592
Abstract
Surface heterogeneity of minerals can significantly affect the adsorption of collectors. Petroleum sulfonate is widely used as a fluorite collector, but how the surface heterogeneity of fluorite influences the adsorption of alkyl sulfonates remains unknown. Herein, two kinds of surface heterogeneity situations, i.e., [...] Read more.
Surface heterogeneity of minerals can significantly affect the adsorption of collectors. Petroleum sulfonate is widely used as a fluorite collector, but how the surface heterogeneity of fluorite influences the adsorption of alkyl sulfonates remains unknown. Herein, two kinds of surface heterogeneity situations, i.e., edge and (1 1 1) _vacancy, were modeled, and the adsorption of sodium dodecyl sulfonate on them was simulated. The results show that the stable adsorption configuration of sodium dodecyl sulfonate on the edge was in a bridged mode, and the stable interaction configuration with vacancy was in a tridentate mode. The 2p orbit of fluorine on the surface of the edge and the vacancy could hinder collector adsorption. After adsorption, the 3d orbit of calcium interacted with the collector orbit above Fermi level, and moved towards the lower energy level, benefiting the adsorption process. It was also found that the adsorption intensity/strength of alkyl sulfonate on fluorite was directly proportional to the interaction intensity of the collector with the 3d orbits of calcium ions on the surface and vacancy. Therefore, the rough fluorite surface had a stronger adsorption effect on the collector, and the existence of vacancy could improve the surface adsorption energy, and thus enhance the adsorption of the collector on the fluorite surface. The rough fluorite surface requires high collector concentration to achieve saturated monolayer adsorption, so increasing vacancy was the better choice to improve the adsorption capacity of alkyl sulfonate on the fluorite surface. This study provides novel insights into the flotation mechanism, in the context of surface heterogeneity, and could guide the design of high-performance collectors for fluorite ore flotation. Full article
(This article belongs to the Special Issue Application of Advanced Quantum Chemistry in Mineral Flotation)
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