Journal of Environmental Chemical Engineering
·
2025
·
IF 7.2
Yuanbo Zhang,Hua Chen,Zijian Su,Zhidong Jiang,Kaiao Shen
Tin is a strategically important metal used in electronics, alloy manufacturing, and renewable energy. Approximately 80 % of global tin production is derived from cassiterite (SnO 2 ) beneficiation; The reserves of high-quality tin ore are gradually decreasing, and the research focus on tin extraction is shifting toward the recycling and reuse of tailings. However, tin and iron in tin–iron tailings are strongly intergrown, making separation challenging. Previous studies have demonstrated that a calcination roasting–magnetic separation process under a CO/CO 2 atmosphere can convert iron into Fe 3 O 4 , thereby leaving tin in the form of nonmagnetic calcium stannate (Ca 2 SnO 4 ) to achieve effective tin–iron separation. Nevertheless, the tin content in the nonmagnetic fraction is only 0.5–1.0 %, which is far below the economic threshold for recovery by fumigation. Therefore, innovative pre-enrichment strategies are urgently needed to improve tin recovery efficiency. This study explores the feasibility of flotation of synthetic calcium stannate (Ca 2 SnO 4 ) using two commonly employed collectors: sodium oleate (a representative fatty acid) and benzohydroxamic acid (a typical hydroxamic acid). The recovery performance of calcium stannate (Ca 2 SnO 4 ) was evaluated by micro-flotation tests, and the chemical interactions induced by collector adsorption, as well as the adsorption mechanism, were elucidated in depth employing FTIR, XPS, and DFT simulations. The results reveal that NaOL, with its strong ligand bonding under alkaline conditions, substantially boosts flotation recovery-reaching up to 83.56 %. These findings offer practical guidance for optimizing flotation processes in tin recovery from the tin-bearing tailings.
研究领域:
矿物加工工程
·
材料科学
·
计算化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
·
2024
·
IF 4
Wen-Yuan Zhang,Gui-Chen Li,Bo Wang,Yan Fan,Xue-Qin Sun,Yi-Xin Yang,Chun-Yan Zhang,Xiao-Xia Feng,Wei-Bing Xu,Jia-Cheng Liu
Porphyrins, as photosensitizers for photodynamic therapy, is used to treat various cancers. In this study, three different side-chain variants of thiophene-zinc porphyrins were synthesized (Zn-P1, Zn-P2, and Zn-P3). Among the synthesized compounds, Zn-P1 exhibited the highest activity and demonstrated superior singlet oxygen generation capability according to both density functional theory calculations and singlet oxygen generation experiments. Our cytotoxicity assays revealed that Zn-P1 exhibited remarkable phototoxicity along with a pronounced selectivity for HepG2 cells. This selectivity was confirmed by cell staining experiments, which showed obvious apoptotic processes. Further insight into this anticancer mechanism was provided by cell reactive oxygen species experiments, which explained the induction of cancer cell apoptosis. Light-activated production of reactive oxygen species by photosensitizers initiates the apoptotic cascade in cancer cells. This study highlights the utility of cationic porphyrin photosensitizer complexes in photodynamic therapy and provides new insights for the development of innovative photosensitizers in cancer treatment.
研究领域:
药理学
·
肿瘤学
·
计算化学
✓ 已验证
DOI
高影响因子
Journal of the Taiwan Institute of Chemical Engineers
·
2025
·
IF 6.3
Juncheng Jiang,Hang Yao,Jialei Huang,Zhiquan Chen,Lei Ni,Yong Pan
Background: Nitro-m-xylene (NMX) is a critical raw material and intermediate widely used in the synthesis of fine chemical products and energetic materials. A clear understanding of the thermal hazards and safety performance of NMX is especially critical for practical applications in chemical processes. Methods: Calorimetric experiments combined with theoretical chemical calculations were applied to investigate the thermal decomposition and kinetic behavior of NMX. Significant findings: The average apparent activation energies for the decomposition of NMX, the nitration products of m-xylene, calculated using the DAEM, Starink and Friedman methods were 141.1 kJ/mol, 141.4 kJ/mol and 144.9 kJ/mol, respectively. The most probable decomposition mechanism functions were determined by the master plots method at conversions of 0.05–0.50 and 0.50–0.95 for modes A4 and F2, separately. Furthermore, calculations of thermal safety and thermodynamic parameters revealed the excellent thermal stability of the nitration products, which require an external heat source to trigger decomposition. The C-NO 2 bond was identified as a possible initial decomposition site for 4-NMX by theoretical bond order and dual descriptor analysis. The possible decomposition pathways for 4-NMX were deduced by density functional theory, and alkyl compounds were the main gaseous products, followed by small molecules containing O and N.
研究领域:
化学安全
·
热分析
·
计算化学
·
反应动力学
·
能量材料
✓ 已验证
产品关联
DOI
高影响因子
Crystals
·
2026
·Vol. 16
·期 2
·132
·
IF 2.9
Bo Li,Jiao Sun,Yuxing Lei,Tingting Jiang,Haitao Yang
Flexible dielectric composite materials capable of converting power frequency electric fields into measurable electrical signals are of great significance in the field of non-contact electric field sensing in power systems. In this paper, graphene/nitride heterojunction powders were prepared using three representative nitrides (AlN, BN, and Si3N4) and embedded in polydimethylsiloxane (PDMS) to prepare flexible composite films with a fixed filler content of 5.0 wt%. Scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS) confirmed the successful formation of the heterojunctions. The results showed that the nitride-related elements (Al, Si and N) were spatially correlated with the graphene-rich regions, thus providing abundant interfacial contact sites. Dielectric spectroscopy (50 Hz–50 kHz) showed that all samples exhibited typical dispersive behavior, with the real part of the dielectric constant decreasing monotonically with increasing frequency, and the loss tangent also decreasing smoothly. Under a 50 Hz parallel-plate electric field, the normalized induced voltage amplitude (PDMS = 1) increases to 1.070 (≈7.0%) for G/PDMS, and further to 1.0723–1.07447 (≈7.23–7.45%) for AlN–G/PDMS, BN–G/PDMS, and Si3N4-G/PDMS. DFT calculations confirm that the graphene/nitride interface has a stable structure with negative binding energies (−2.241, −1.773, and −3.062 eV for AlN–G, BN–G, and Si3N4–G, respectively). Significant charge redistribution and Mulliken charge transfer (0.0538, 0.2047, and 0.0244 eV, respectively) are present at the interface, accompanied by Fermi level density of states modulation and a small bandgap opening (~0.101 eV) in BN–G. These results collectively support the interfacial polarization-driven mechanism and provide a comparative basis for selecting nitride components in graphene-based heterojunction fillers in flexible dielectric electric field-sensing layers.
✓ 已验证
产品关联
DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2024
·
IF 8.1
Zhiwen Guan,Fen Jiao,Lin Zhang,Tao Wei
With the increasing of application fields and market demand of barite and fluorite, the research of flotation separation of barite and fluorite has attracted much attention. In this work, a novel biodegradable fluorite depressant, tetrasodium iminodisuccinate (IDS) was developed for the flotation separation of barite and fluorite in sodium dodecyl sulfonate (SDSN) system, and its interaction mechanism were revealed. The micro-flotation results proved IDS had a strong depressant on fluorite at pH 6–11. Under the best conditions (pH 8, IDS 30 mg/L, SDSN 1 × 10 -4 mol/L), the BaSO 4 grade and recovery in the concentrate reached 90.15 % and 92.00 %, and the CaF 2 grade and recovery in the tailing reached 89.77 % and 95.32 %, which indicated that IDS could achieve the separation of barite and fluorite. Zeta potential, contact angle, Fourier Transform Infrared Spectrometer (FTIR), X-ray Photoelectron Spectroscopy (XPS) and Density Functional Theory (DFT) calculation indicated that IDS was chemisorbed on the fluorite, forming a bidentate binuclear stable adsorption configuration through the coordination of O with Ca site of fluorite, while a weak physical adsorption occurred between IDS and barite. Furthermore, the pre-adsorption of IDS hindered the binding between SDSN and fluorite, while the effect on barite was negligible. Therefore, IDS as a biodegradable and high-selectivity depressant, has potential value in the separation of barite and fluorite.
研究领域:
矿物加工工程
·
表面化学
·
理论计算
✓ 已验证
DOI
高影响因子
FUEL
·
2021
·
IF 6.609
Jiandong Hong,Yanfeng Zhao,Jiang Wu,Xialin Xie,Pengcheng Zhao,Shuai Li,Hong Yao,Guangqian Luo,Zhenhao Liu,Xin Yang
Calcium oxide (CaO), as a high temperature sorbent, has been widely applied in the field of heavy metal removal due to its low price and stable chemical properties, but CaO tends to sinter at high temperature, which affects the adsorption performance. In this work, Al 2 O 3 /CaO sorbent with resistance to sintering was synthesized via citric acid and calcine method, which was innovatively employed to the adsorption of As 2 O 3 combining experiment and theoretical analysis. The experimental results demonstrate that the adsorption capacity of untreated CaO reduces immensely with the temperature rising from 1073 to 1273 K, and arsenic adsorption capacity reduces from 303 to 50 mg/kg. Whereas, arsenic adsorption capacity of Al 2 O 3 /CaO almost maintains at high level and reaches to 534 mg/kg at 1173 K, which proves that the addition of Al 2 O 3 can improve the anti-sintering ability of CaO. Meanwhile, through density functional theory (DFT), the adsorption sites of Al 2 O 3 /CaO was further studied. Al site of Al 2 O 3 /CaO was found to be the main adsorption active site and electron transfer channel, which effectively facilitates the separation of lattice oxygen. Finally, the adsorption mechanism of As 2 O 3 on Al 2 O 3 /CaO was proposed.
研究领域:
环境科学
·
材料科学
✓ 已验证
DOI
高影响因子
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
·
2026
·
IF 5.4
Ruiqi Ge,Wenbao Liu,Haiyan Feng,Xinglong Xu,Yonglun Wang,Sikai Zhao,Wengang Liu,Yanbai Shen
The efficient flotation separation of bastnaesite from chemically similar calcium-bearing gangue minerals, such as fluorite and calcite, remains a formidable challenge. In this study, N-phosphonomethyl-N-carboxymethyl sulfamic acid (CPMS), a multi-group synergistic depressant, was designed and synthesized for selective bastnaesite flotation. Single mineral flotation tests showed that CPMS strongly depressed fluorite and calcite over pH 7–11 while maintaining bastnaesite recovery above 90%. In the artificial ternary system, a concentrate containing 23.21% Ce was obtained at pH 9.12 with a Ce recovery of 91.25%. Contact angle and zeta potential analyses revealed that CPMS preferentially altered the wettability and electrokinetic response of fluorite and calcite. XPS results supported the involvement of phosphonate and carboxylate groups in interactions with surface Ca sites, whereas the sulfonate group was inferred to contribute mainly to interfacial hydration. DFT calculations predicted much more negative adsorption energies for CPMS on fluorite and calcite than on bastnaesite. Electronic structure analysis further indicated predominantly covalent P-O-Ca interactions and mainly electrostatic C-O-Ca interactions. These results support CPMS as a selective depressant for bastnaesite systems and provide a functional-group design strategy for calcium-bearing gangue depression. Download: Download high-res image (225KB) Download: Download full-size image
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
·
2023
·Vol. 170
·期 10
·101501
·
IF 3.9
Jianghao Liu,Xinhuan Niu,Ni Zhan,Yida Zou,Han Yan,Minghui Qu,Fu Luo,Yunhui Shi,Jianwei Zhou
Cobalt has been determined as a suitable barrier layer material for integrated circuits as the feature size continuous reduction to 14 nm. To protect the copper and cobalt surfaces from corrosion and obtain high copper and cobalt removal rate selectivity during cobalt-based copper interconnects chemical mechanical polishing process, selecting appropriate inhibitor in slurry is critical. In this paper, the inhibition effect and mechanism of 2-mercaptopyrimidine on copper/cobalt surfaces are studied combined experiments and density functional theory calculation. Experiments results reveal that 2-MP could increases the selectivity to 110.4, forms dense passivation film on the copper and cobalt surface to inhibits corrosion with high efficiency of 98% and 92%, and obtain ideal surface quality. Calculation results prove that the N-p and S-p orbitals of inhibitors hybridize with copper-d and cobalt-d orbital to form chemical bonds, adsorbing on metals surface vertically and parallelly. The mixed adsorption modes lead to form complete and dense passivation film. Such study provides better perspective into comprehending the corrosion protection of metal surfaces at the atomic level and clarifies the inhibition mechanism at the interface of metal-organic compounds.
✓ 已验证
产品关联
DOI
高影响因子
APPLIED CATALYSIS B-ENVIRONMENTAL
·
2023
·
IF 22.1
Qianqian Ni,Xin Ke,Wenjing Qian,Zheng Yan,Jingde Luan,Wengang Liu
A single hydrothermal reaction was used to create BiOI/BiOBr composites, which demonstrated good sunlight-driven photocatalytic degradation activity of tetracycline (TC) over a broad pH range and the degradation efficiency can be stable at about 90%. Moreover,·O 2 - has been identified as the most important active ingredient in the photocatalytic system. Density functional theory (DFT) calculations were used to investigate the electron transfer mechanism of BiOX heterojunctions on a molecular scale, as well as to propose possible photocatalytic degradation mechanisms and reaction sites for tetracycline in different deprotonated forms at a wide range of pH values. The quantitative structure-activity relationship (QSAR) was also used to assess the toxicity of the intermediates. In summary, this study presents new concepts for investigating the photodegradation behavior of antibiotics throughout a wide pH range, which is predicted to be employed for surface water remediation.
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2023
·
IF 2.6
Fanfan Li,Yanxun Li,Yameng Wan,Hanyu Lv,Chenyang Xu,Xiaoqiang Gao,Yi Yu
As an important raw material in industrial production, the solubility studies of 1,4-cyclohexanedione (14CHD) in organic solvents may be of assistance in improving crystallization efficiency and yield in industry. Therefore, this work deeply explored the dissolution behavior of 14CHD by using the isothermal saturation method, model fitting and density functional theory (DFT) calculation. Firstly, we selected ten pure organic solvents that are environmentally friendly to measure the solubility of 14CHD at the temperature range of 278.15 ∼ 313.15 K under standard atmospheric pressure. According to the measurement results, the solubility of 14CHD increases with temperature, and there are some differences among the solubility of 14CHD in various solvents. For instance, it has a highest solubility in acetonitrile ( x 1 = 0.5331) at 313.15 K while has the lowest solubility ( x 1 = 6.757 × 10 -4 ) in cyclohexane at 283.15 K. Whereafter, the measured solubility data was correlated by Van't Hoff equation, modified Apelblat equation, λh model, Yaws model and Wilson model. Among them, Yaws model represents the most accurate fitting outcomes. At the same time, the study results of mixing thermodynamic properties on the basis of Wilson model suggest that the dissolution processes of 14CHD in ten organic solvents are entropy-driven and spontaneous. Afterwards, in order to explain the large difference in solubility of 14CHD in ten organic solvents, we found that the dissolution of 14CHD depends mostly on the polarity ( π ) and cohesive energy density (CED), viewed from the physicochemical factors of solvents. Furthermore, we further studied intermolecular interactions between 14CHD and ten solvents through molecular electrostatic potential surface (MEPS) analysis and DFT methods. Results display that alcoholic and non-alcoholic solvents molecules have different sites of action with 14CHD and the absolute values orders of interaction energies of alcoholic and non-alcoholic solvents are all consistent with corresponding solubility laws. The solvent–solute interaction plays an important role in the solubilities of 14CHD.
✓ 已验证
产品关联
DOI
高影响因子
Journal of Environmental Chemical Engineering
·
2023
·
IF 7.7
Hanmeng Yuan,Lu Xing,Jia Wei,Zhimin Zhao,Junlei Wang,Hongshuai Gao,Yi Nie
Heavy metal contamination is widely present in the spinning field. Some heavy metal ions such as Fe 3+ may accumulate in the coagulation bath using ionic liquids (ILs) as green solvents to prepare regenerated cellulose fibers (RCFs), which seriously affect the performance of RCFs and the subsequent regeneration of ILs. This study proposed a new strategy to selectively adsorb Fe 3+ from ILs aqueous solution using carboxyl-functionalized wood microchannel (CW). The CW was optimized by citric acid concentration, reaction time, and temperature using carboxyl group contents as an indicator. The physic-chemical properties of CW were characterized, and its adsorption performance for Fe 3+ was also evaluated in a water system. Furthermore, the adsorption selectivity of CW for Fe 3+ and ILs was investigated. The results demonstrate that the CW had a high adsorption ratio for Fe 3+ (94.73%), while that for ILs was 4.20%. The selective adsorption mechanism, in which the Fe 3+ is mainly separated from ILs aqueous solution by complexation with carboxyl group, was confirmed by FTIR, XPS, MIP, and DFT calculation. Accordingly, this paper may provide a new strategy to selectively adsorb Fe 3+ from ILs aqueous solution, thus offering an economical and efficient method for ILs recovery and water purification .
✓ 已验证
产品关联
DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2023
·
IF 8.6
Lei Wang,Huiling Lan,Weimin Guan,Yuanyuan Wang,Juan Han,Yulin Yang,Linyan Gu,Yun Wang
The selective flotation recovery of gold from secondary resources is a sustainable strategy to fill the ever-increasing demand for gold resources, and reduce the environmental pollution. In the present work, a novel method to realize the selective and fast recovery of Au(III) in the flotation process involving the use of thermo-responsive amphiphilic polymer poly(ethylene glycol)- b -poly(N-isopropylacrylamide- co -glycidyl methacrylate) (PEG 113 - b -P(NIPAM 108 - co -GMA 62 )) integrated with rhodamine B thiohydrazide (RBS) affinity ligand was studied. The polymer possessed the selective capture property toward Au(III) salt and excellent adsorption performance on bubble surfaces, driven by specific coordination interactions between Au(III) salt and RBS ligand, and hydrophobic interactions between GMA moieties and bubbles. Flotation using the thermo-responsive polymeric surfactant displayed a high separation efficiency and fast flotation kinetics, achieving a separation efficiency of 85% for Au(III) salt at 28 min, which was comparable with sulfur-functionalized mesoporous materials. This flotation process followed pseudo-second-order kinetics and Freundlich isotherm adsorption model. Furthermore, in flotation recovery of Au(III) salt form actual e-waste leaching solution, separation efficiency of 81% was achieved, while Au grade was improved from 1.55 % to 34.76%. This polymeric surfactant was easily regenerated by the reduction-induced release the bound Au(III) salt and thermal precipitation, leading to retain 81% of separation efficiency after five cycles. This work provides an effective way to fabricate flotation surfactant, which can meet the urgent demand for performance improvement and chemical consumption reduction in practical applications.
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）