Article
Spectroscopy
Yi-Wei Fan, Huai-Qian Wang, Hui-Fang Li
Summary: The study on hydrated clusters Co(H2O)(n)(-) in gas phase using DFT coupled with stochastic kicking method reveals that the global minimum structure of Co(H2O)(n)(-) exhibits a low-symmetry pattern. The Co- ion tends to be located at the vertex site of the water molecular clusters to reduce repulsion with O atom. These results demonstrate that the formation of these low-lying isomers is determined by the delicate balance between ion-water and water-water interactions.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Materials Science, Multidisciplinary
Chao Gu, Ziyu Lyu, Qin Hu, Yanping Bao
Summary: In this study, the structural and mechanical properties of Ca-SiO2 compounds in liquid steels were investigated using first-principles density functional theory. Eight different phases were identified and their stability and properties were determined. The results provide valuable insights into the Ca-SiO2 compound particles in steels and contribute to the development of a corresponding property database.
INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Juanli Zhao, Peiying Wang, Yuchen Liu, Bin Liu, Haixuan Xu
Summary: This study systematically investigated the electronic structures, mechanical and optical properties of the organo-inorganic hybrid perovskite CH3NH3PbI3 in different crystal structures. The results indicate significant effects of crystal structure and CH3NH3 molecular orientation on the material properties.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Ming -Zhu Liu, Xiao-Hong Li, Xing-Hao Cui, Hai-Tao Yan, Rui-Zhou Zhang, Hong -Ling Cui
Summary: Density functional theory was used to investigate the electronic properties, optical properties, and quantum capacitance of bare and functionalized Hf2C and Hf2CT2 MXenes. The introduction of functional groups can improve the stability of the system and modulate its properties and capacitance. The results of this study are important for the design and synthesis of new electrode materials.
APPLIED SURFACE SCIENCE
(2022)
Article
Physics, Condensed Matter
Shina Li, Hao Quan, Xin Ju
Summary: The study reveals that I/4mmm-FeH5 exhibits good mechanical stability between 100 GPa and 300 GPa, with metallic properties and ionic bond formation under pressure. The elastic moduli show a monotonic increase with pressure.
SOLID STATE COMMUNICATIONS
(2021)
Article
Engineering, Chemical
Jianxiong Kang, Yanni An, Jiwei Xue, Xiao Ma, Jiuzhou Li, Fanfan Chen, Sen Wang, He Wan, Chonghui Zhang, Xianzhong Bu
Summary: The electronic structure of the galena surface was investigated using first-principle calculation. The results showed that galena is a p-type semiconductor with a direct band gap. During the formation of galena, the 3p orbital of S and the 6p orbital of Pb played a primary role. Additionally, the surface properties of galena were influenced by the transfer of electrons from the 6p orbital of Pb to the 3p orbital of S.
Article
Computer Science, Artificial Intelligence
Johannes Gedeon, Jonathan Schmidt, Matthew J. P. Hodgson, Jack Wetherell, Carlos L. Benavides-Riveros, Miguel A. L. Marques
Summary: This article presents a solution to the problems in density functional theory, namely the explicit dependency of the functionals on the particle number and the derivative discontinuity at integer particle numbers. They propose training a neural network as a universal functional that exhibits piece-wise linearity between integer particle numbers and reproduces the derivative discontinuity of the exchange-correlation energy.
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Xiaoqin Feng, Daning Shi, Jianming Jia, Changshun Wang, Lin Yao
Summary: Bimetallic CumPdn nanoalloy clusters of small size were systematically studied using spin polarized density functional theory to understand the evolution of their structural, mixing, electronic and magnetic properties. The results showed that the formation of nanoalloy for CumPdn clusters was favored, and as the size increased, the clusters tended to adopt compact geometries.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Jianguang Feng, Qian Guo, Na Song, Haiying Liu, Hongzhou Dong, Yingjie Chen, Liyan Yu, Lifeng Dong
Summary: Heteroatom co-doping is an effective way to tailor electronic structures of graphene quantum dots with synergistic effects and desirable properties. Different N-doping configurations can endow GQDs with a wide spectrum of new optical properties and electronic structures, providing valuable insights for understanding absorption mechanisms and electronic properties of heteroatom co-doped GQDs as well as achieving new applications with well-defined and desired properties.
DIAMOND AND RELATED MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Meiyi Jiang, Kun Yang, Hongjing Yu, Li Yao
Summary: Through density functional theory calculations, the effects of different metal oxides adsorbed on the anatase TiO2 (101) surface were studied, indicating that a small amount of CuO increases the reactivity of the catalyst, but the overall catalytic effect is inferior to those with FeO or MnO. Catalysts containing FeO are more stable than those with only CuO or MnO, with higher FeO adsorption ratio leading to increased stability of the catalyst structure.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Physics, Condensed Matter
Ai-Ming Hu, Xiang-Hua Zhang, Wen-Zhi Xiao, Bo Meng
Summary: A new category of tubular nanostructures solely composed of selenium was explored using density functional theory, leading to the discovery that α-Se nanoribbons can form zigzag and armchair tube-like structures. The strain energy of nanotubes is inversely proportional to the square of the diameter, and carrier mobility shows some differences compared to monolayers, but exhibits good optical absorption properties.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Jinlei Wei, Wei Li, Jinghua Pan, Wen Chen, Sicheng Jing, Bin Liao, Baoan Bian, Guoliang Wang
Summary: The electronic and optical properties of vertical delta 6-borophene/MoS2(WSe2) heterojunctions are investigated by density functional theory. It is found that the stacking directions of delta(6)-borophene affect the electronic properties of the heterojunctions, and an external electric field can adjust the Schottky contact type and barrier height. Additionally, stacked heterojunctions expand the range and sensitivity of photoconductivity.
Article
Chemistry, Physical
Shuo Xu, Shi-Jie Wang, Wan-Qi Sun, Xiao-Hong Li, Hong-Ling Cui
Summary: Defect and doping can effectively modulate the physical and chemical properties of materials. The introduction of Si, Ge, Sn, N, B, S, and F atoms in Zr2CO2 MXene affects its structural stability, electronic properties, and quantum capacitance. Different dopants lead to different electronic transitions, with B-doped system potentially used as cathode materials and S, F, N, Sn-doped systems as promising anode materials for asymmetric supercapacitors. The temperature also has an impact on the quantum capacitance of the studied systems, with the maximum capacitance decreasing with increasing temperature.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Shamik Chakrabarti, Arvind Singh, A. K. Thakur
Summary: The potential of monoclinic Li3Co2SbO6 as a lithium-ion battery electrode material was studied using density functional theory (DFT). Li3Co2SbO6 crystallizes in space group C2/m (space group number 12). The deintercalation process can proceed in two different ways: Li3→Li1→Li0 and Li3→Li2→Li0. However, there is no phase change with Li2→Li1 due to its unique structural arrangements. The formation energies of Li2Co2SbO6 and LiCo2SbO6 were evaluated and found to be 0.0462 eV and 0.025 eV, respectively, suggesting that it may not be possible to extract all Li+ ions from pristine Li3Co2SbO6. The electronic band gap of Li3Co2SbO6 (-3.28 eV) is lower than that of LiFePO4. A stable voltage plateau of -4.1 V was achieved for the extraction of multiple Li+ ions from Li3Co2SbO6. Additionally, a 2D diffusion path with a path length of -3.1 A was identified in Li3Co2SbO6. It is possible that Li3Co2SbO6 may exceed the efficiency of LiFePO4 if multiple Li+ ions can be extracted from it.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Marie Dumaz, Camila Romero-Bohorquez, Donald Adjeroh, Aldo H. Romero
Summary: With the increasing number of scientific papers, it becomes difficult for researchers to keep up with recent articles in their field. In this study, a new unsupervised method using topic modeling is proposed to classify publications, with a focus on Density Functional Theory (DFT). By analyzing word similarity, the method attributes each publication to a specific topic and provides interesting observations on connections between topics and publishers, journals, country or year of publication. This approach is general and can be applied to analyze publication and citation trends in other areas of study beyond DFT.
SCIENTIFIC REPORTS
(2023)
Article
Engineering, Chemical
Benjamin De Castro, Mostafa Benzaazoua, Soumali Roychowdhury, Aurelie Chopard, Francis Quintal Lauzon, Benoit Plante
Summary: This study proposes an innovative method using deep learning algorithm and reflected light optical imaging to automatically detect all particles and minerals in acrylic resin polished sections. The experimental results show that this method can accurately detect all mineral particles, including transparent minerals, under reflected light optical microscopy, and provide unbiased mineralogical quantification.
MINERALS ENGINEERING
(2024)
Article
Engineering, Chemical
Qiushi Song, Xinyu Du, Changlu Shan, Hongwei Xie, Zhiqiang Ning, Kai Yu
Summary: This study investigated the effect of magnetic stirring on the microstructure of Co deposits during electrowinning in a chloride solution. It was found that magnetic stirring effectively reduced the negative influence of H2 bubbles on the structure of Co deposits and changed their nucleation and growth behavior, resulting in the preparation of high-quality columnar Co crystals.
MINERALS ENGINEERING
(2024)
Article
Engineering, Chemical
Tao Ge, Xiaowei Zhou, Liang Xu, Yan Sun, Cheng Yang, Yongpan Tian, Zhuo Zhao
Summary: In this study, the extraction performance and complexation mechanism of p-di-ethyl-amino-methylthiacalix[4]arene (L) towards Pt(IV) were investigated. The results indicated that L had excellent complexation ability towards Pt(IV) and could selectively extract it from a solution containing multiple competing ions.
MINERALS ENGINEERING
(2024)
Article
Engineering, Chemical
Yuan Li, Dirk van Zyl
Summary: This paper presents a modified Kynch's approach to explain the hindered settling behavior of suspensions impacted by segregation. The experimental data and predicted results confirm the effectiveness of the proposed method.
MINERALS ENGINEERING
(2024)
Article
Engineering, Chemical
Yi Fang, Aurora Robledo-Cabrera, Changsheng Peng, Shan Huang, Qi Xiao, Alejandro Lopez-Valdivieso
Summary: With the assistance of mechanical ball milling, the partially oxidized micro-sponge iron (micro-Fe0@Fe2O3) achieves significantly improved removal of Cr(VI) across a broad pH range. Mechanical force eliminates the surface oxide layer and exposes the Fe0 core, leading to sustained reduction of Cr(VI). The efficiency of micro-Fe0@Fe2O3 is strongly influenced by dissolved oxygen, with higher DO resulting in the generation of stable reductant Fe(II) under acidic conditions, while DO consumption hinders the reduction of Cr(VI) under alkaline conditions due to increased pH. Parameters of ball milling operation, especially rotation speed, have a significant impact on the removal of Cr(VI).
MINERALS ENGINEERING
(2024)
Article
Engineering, Chemical
Alton F. Grabsch, Phillip D. Fawell, Michael G. Davies
Summary: High molecular weight partially hydrolysed polyacrylamide (PHPA) is commonly used in mineral exploration drilling to increase fluid viscosity and help maintain the suspension of fine particles. However, clarifying these suspensions can be difficult, and previous studies have found that anionic flocculants are ineffective. This study confirmed that nonionic flocculants can successfully aggregate the particles, indicating that the charged tails of adsorbed PHPA prevent anionic flocculants from accessing the particle surfaces.
MINERALS ENGINEERING
(2024)
Article
Engineering, Chemical
J. S. Guiral-Vega, L. Perez-Barnuevo, J. Bouchard, A. Ure, E. Poulin, C. Du Breuil
Summary: This paper introduces an approach that combines particle properties and process modeling to describe the behavior of iron ore in a laboratory-scale drum-type magnetic separator. Early information on iron ore processing behavior can be obtained through laboratory testing, automated mineralogy analysis, and process modeling.
MINERALS ENGINEERING
(2024)
Review
Engineering, Chemical
Sayed Janishar Anzoom, Ghislain Bournival, Seher Ata
Summary: This review discusses the benefits and challenges of coarse particle flotation, as well as recent developments in improving the process. Coarse particle flotation has various applications and offers advantages in technical, economic, and sustainability aspects. However, it also faces challenges such as particle detachment, transfer between phases, and persistence in the froth phase. Technological advancements, such as fluidized-bed flotation and processes enhancing bubble-particle attachment, have shown promising results in efficiently recovering larger particles.
MINERALS ENGINEERING
(2024)
Article
Engineering, Chemical
Yimei Xiao, Jinchan Feng, Bingqiao Yang, Huihua Luo, Fang Zhou
Summary: In this study, the use of fulvic acid as a depressant for the flotation separation of chalcopyrite from arsenopyrite was investigated. It was found that fulvic acid strongly depressed arsenopyrite while having little influence on chalcopyrite flotation. The addition of calcium hypochlorite facilitated the adsorption of fulvic acid on arsenopyrite surface.
MINERALS ENGINEERING
(2024)
Article
Engineering, Chemical
Bo Hao, Minqiang Fan
Summary: Particle-bubble attachment is crucial in coal and mineral flotation processes. In this study, the attachment process of low-rank coal particles to the bubble surface was simulated, revealing the important role of water film rupture in particle attachment.
MINERALS ENGINEERING
(2024)
Article
Engineering, Chemical
Shuwei Wu, Shuai Wang, Guoqiang Wang, Longfei Fan, Jianbo Guo, Zhengbin Liu, Haoyan Zhang, Wei Guan, Yukuan Wang, Yewei Wu
Summary: This study analyzes the motion mode of eccentric roller crushers and proposes a calculation method for productivity. Through laboratory experiments, the results indicate that the proposed method can effectively estimate the productivity of eccentric roll crushers.
MINERALS ENGINEERING
(2024)
Article
Engineering, Chemical
Hanna Miettinen, Malin Bomberg, Ozlem Bicak, Zafir Ekmekci, Paivi Kinnunen
Summary: Mineral processing requires large amounts of water, and reducing water consumption through recirculation and closing water loops is important. However, this can lead to the accumulation of contaminants in the process water, which can negatively affect the process performance. In this study, the impact of microorganisms on flotation performance was investigated, and ion exchange was evaluated for removing dissolved sulfur species and microorganisms from water. The results showed that adding microorganisms had a positive effect on flotation selectivity, especially for nickel. Different water types, process water and final tailings water, behaved slightly differently. Ion exchange proved to be effective in removing sulfur species and microorganisms, and dissolved air flotation was a successful pretreatment for ion exchange in removing microorganisms.
MINERALS ENGINEERING
(2024)
Article
Engineering, Chemical
Canneng Chen, Song Zhang, Quanjun Liu, Luzheng Chen, Yongjun Xian, Yijie Wang
Summary: This study introduces the use of ultrasonic pretreatment to enhance the flotation separation of elemental sulfur and silver-bearing lead minerals from ultrafine residue. The results show that ultrasonic pretreatment effectively liberates associated sulfur and improves the separation of sulfur and silver-bearing lead minerals. Under optimized conditions, ultrasonic pretreatment significantly improves the recovery and grade of sulfur in the concentrate, as well as the recovery of lead and silver in the tailings.
MINERALS ENGINEERING
(2024)
Article
Engineering, Chemical
Genzhuang Li, Fisher Wang, Bern Klein, Michael Deal, Aaron Wright, Hector Mezquita
Summary: This paper presents a stress-based approach for predicting and improving large-scale HIG mill performance through experimental testing and model calibration.
MINERALS ENGINEERING
(2024)
Article
Engineering, Chemical
Runpeng Liao, Shuming Wen, Jian Liu, Shaojun Bai, Qicheng Feng
Summary: This study demonstrates that the use of a DDA/DDTC mixed collector system can significantly improve the flotation performance of smithsonite. The synergistic effect between DDA and DDTC is confirmed, and the mixed collector system contributes to a decrease in solution surface tension. The use of FT-IR and XPS confirms the simultaneous physisorption and chemisorption of DDA and DDTC on the smithsonite surface, and contact angle measurements show that the mixed collector effectively enhances the hydrophobicity of smithsonite. Molecular dynamics simulations reveal the multilayer adsorption of DDTC and DDA on the smithsonite surface, with DDTC promoting the adsorption of DDA.
MINERALS ENGINEERING
(2024)