PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
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2026
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IF 7.9
Dexin Yan,Youshu Yu,Dongguang Zheng,Jianhua Wang,WeiTing Yue
Developing efficient and low-cost adsorbents is essential for removing antibiotics of different molecular sizes from water. This study prepared potassium-modified biochar (K-NBC) from waste peanut meal using potassium formate as an activation agent. Innovatively and simultaneously selects the polar small-molecule antibiotic norfloxacin (NOX) and the lipophilic macromolecular antibiotic tylosin (TY) as target contaminants, and systematically investigates their adsorption behaviors. The results demonstrate that K-NBC exhibits a high specific surface area (2215.78 m²·g −1 ), rich micropores, and abundant oxygen-containing groups. showing maximum capacities of 1275.64 and 730.31 mg·g −1 at 45°C, respectively. NOX adsorption followed pseudo-second-order kinetics, while TY adsorption fitted the Elovich model; both isotherms matched the Freundlich model. Optimal NOX adsorption occurred at pH 5–8, whereas TY adsorption was less pH-sensitive. Multivalent cations significantly inhibited adsorption. Combined experiments and DFT simulations revealed the primary mechanisms as micropore filling, hydrogen bonding, and π-π interactions, highlighting a molecular sieving effect: the microporous structure favored NOX, while TY was limited by size. DFT confirmed the strongest interaction and highest adsorption energy (-228.28 kJ·mol −1 ) for neutral NOX. This study presents a feasible strategy for waste biomass resource utilization. More importantly, it elucidates for the first time the matching mechanism between biochar microporous structure and antibiotics with different molecular sizes, and offers a solid theoretical basis and rational material design guidelines for the precision adsorption remediation of antibiotics in aqueous solutions. Download: Download high-res image (226KB) Download: Download full-size image
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COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
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2026
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IF 5.4
Hang Zhu,Haiyang He,Peilun Shen,Dianwen Liu,Guohui Wang,Haoxiang Wang,Yongchao Miao
Emodin (EM) was innovatively employed as a selective depressant for the flotation separation of chalcopyrite from talc. • EM exhibited significantly stronger adsorption on talc than on chalcopyrite. • EM selectively hindered PAX adsorption on talc while scarcely affecting chalcopyrite. • EM formed stronger Mg–O interactions on talc than Fe–O interactions on chalcopyrite. Talc and chalcopyrite both exhibit inherently high floatability, making their selective flotation separation particularly challenging. Therefore, the development of environmentally friendly depressants with high selectivity is essential for the efficient utilization of copper resources. In this study, the natural product emodin (EM) was employed as a novel green depressant for the flotation separation of chalcopyrite from talc. Under the optimum flotation conditions, EM effectively depressed talc flotation while exerting only limited influence on chalcopyrite, resulting in a recovery difference of 85.01 %age points between the two minerals. Artificial mixed-mineral flotation further confirmed the excellent separation performance, achieving a chalcopyrite recovery of 98.14% and a copper separation efficiency of 94.49%. Contact angle and zeta potential analyses demonstrated that EM effectively depressed talc flotation while exerting a limited influence on chalcopyrite flotation under potassium amyl xanthate (PAX) conditions. Microcalorimetry, XPS, and density functional theory (DFT) calculations further revealed that EM exhibited a much stronger affinity toward talc, preferentially forming stable Mg–O interactions with Mg active sites, whereas only relatively weaker Fe–O interactions were established on chalcopyrite. Collectively, these findings elucidate the molecular-level selective depression mechanism of EM toward talc, providing a theoretical basis for the efficient flotation separation of chalcopyrite from talc and the development of environmentally friendly flotation depressants. Download: Download high-res image (206KB) Download: Download full-size image
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ACS ES&T Engineering
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2026
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IF 6.7
Xiaorong Gan,Weiwei Wu,Ran An,Kangheng Huang,Laiba Khalid,Jianlin Zhang,Sunjia Xu,Yanjun Dang,Leilei Ye,Mengzhen Sun,Wanxi Xie,Ge Song,Jiayue Yu,Changhao Li,Muhan Shi,Ting Chen,Yanhui Ao
Nitrogen-containing organic compounds are widely used in sensing, membrane separation, and adsorption for heavy metal ion detection and removal, yet their selective recognition mechanisms remain unclear. Here, we systematically investigated the interactions between representative nitrogen-containing compounds and various heavy metal ions. The results reveal that Cu2+ preferentially coordinates with nitrogen atoms rather than oxygen or sulfur, independent of external electric fields. Supervised machine learning (accuracy = 0.9449) identified three key descriptors including LUMO energy, hardness, and softness, governing selectivity based on the hard–soft acid–base principle and molecular orbital theory. Guided by these insights, an electrochemical probe derived from oxidized p-aminothiophenol was developed, exhibiting high Cu2+ selectivity with a linear detection range of 1 nM–100 μM and sensitivity of 28.157 μA/(nM·cm2), confirming the proposed mechanism.
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JOURNAL OF MOLECULAR STRUCTURE
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2026
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IF 4.9
Alqadar Iqbal,Asghar Ali,Muhammad Nawaz Tahir,Mehran Feizi-Dehnayebi,Hazrat Bilal,Muhammad Ashfaq
Sulfadiazine-based compounds were synthesized by refluxing sulfadiazine with 2,4-Dichlorobenzaldehyde and 2-fluoro-6-hydroxybenzaldehyde resulting 4-(((2,4-dichlorophenyl)(methoxy)methyl)amino)-N-(pyrimidin-2-yl)benzenesulfonamide (DAPB) , 4-(((2,4-dichlorophenyl)(methoxy)methyl)amino)-N-(pyrimidin-2-yl)benzenesulfonamide (P-DAPB), and (E)-4-((2-fluoro-6-hydroxybenzylidene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide ( FPAB) . Compounds are characterized by FT-IR and single crystal XRD. Structure of ( FPAB) adopted enol tautomeric Schiff base form supported by O-H ⋯ N bonding, while (DAPB) and (P-DAPB) have no tautomerism. The compound FPAB demonstrated efficient antibacterial activity with MIC values (1.56 to 28 µg/mL) and zones of inhibitions (17 to 26 mm) against the tested bacterial strains. Solid state assembly of compounds stabilized by various intermolecular interactions, which were explored through Hirshfeld surface analysis. Geometry optimizations were performed at the B3LYP-D3(BJ)/6-311g (2d,2p) level, revealing stable conformations in excellent agreement with experimental X-ray data. Molecular electrostatic potential (MEP) mapping identified the sulfonyl oxygen atoms as electrophilic centers and the amine hydrogens as preferred nucleophilic sites. Frontier molecular orbital (FMO) analysis indicated that FPAB possesses the smallest HOMO-LUMO energy gap (4.11 eV), suggesting higher charge-transfer efficiency and greater chemical reactivity than its analogues. Molecular docking simulations with the E-coli protein (PDB ID: 2VF5 ) demonstrated strong binding affinities, particularly for FPAB (ΔG = -7.19 kcal/mol), which forms multiple contacts with the active-site residues. The combined theoretical and docking results highlight FPAB as a promising lead compound with potential antibacterial activity and emphasize the strong correlation between its electronic structure and biological performance.
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DYES AND PIGMENTS
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2026
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IF 3.9
Zexiong Li,Chencheng Lv,Dong Xue,Xiaoye Bi,Yunpeng Wang,Tianyang Li,Tao Zhao
Py-Pro undergoes Type I photobleaching via superoxide anion radical generation. • NBT assays and EPR spectra confirmed light-induced ROS formation in the Py-Pro system. • Replacing pyrrole donors with thiophene or phenyl groups improved photostability. • DFT calculations correlated donor strength with ROS generation and photodegradation. Prodigiosin, a promising microbial pigment for sustainable textile dyeing, suffers from poor lightfastness, the mechanistic origin of which remains poorly understood. Herein, a synthetic analogue (Py-Pro) was employed to elucidate its photodegradation behavior. Under simulated illumination, Py-Pro undergoes self-sensitized photobleaching via a Type I pathway, generating superoxide anion radicals ( O 2 − · ). HPLC-MS analysis identified the major degradation products, supporting oxidative cleavage of the conjugated chromophore. Replacing the electron-rich pyrrole donor with thiophene and phenyl groups yields two analogues (Thio-Pro and Ph-Pro), which exhibit enhanced photostability, reducing degradation from 57.48% (Py-Pro) to 17.57% and 11.41%, respectively. Density functional theory (DFT) calculations reveal that the strong donor character promotes intramolecular charge transfer, reduces the S 1 -T 2 energy gap, and increases spin-orbit coupling, thereby facilitating intersystem crossing and enhancing O 2 − · generation. These findings provide mechanistic insight and a rational strategy for improving the photostability of natural dyes. The possible photobleaching mechanism and structure-photostability relationship of Py-Pro . a. Energy level diagram of Py-Pro. Py-Pro undergoes photobleaching degradation via electron transfer, generating superoxide anion radicals. b. Effects of different heterocyclic substitutions on the left ring of Py-Pro on photobleaching. Download: Download high-res image (278KB) Download: Download full-size image
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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2026
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IF 4.8
Zhenrong Hu,Pengyang Cui,Manman Zhang,Keli Yang,Yongquan Zhou,Jiaoyu Peng,Haitao Feng,Mingyang Chen,Mingzhong Li
Macallisterite, a functional material with excellent properties, is widely used in industries. However, the rapid synthesis of high-purity macallisterite with both high yield and uniform morphology remains challenging due to the complex polymerization of borate species during the production process. Herein, we propose a novel magnesium ion-induced strategy for the efficient synthesis of macallisterite by combining sonochemistry assistance and additive method. The polymerization mechanism of borate species under excess magnesium salts was investigated using Raman spectroscopy and DFT. It has been shown that chloride magnesium is the optimal inducer for the macallisterite synthesis as Cl − exhibits lower electrostatic interaction and spatial steric hindrance than SO 4 2− and NO 3 − . Sonochemical assistance significantly accelerated the nucleation and crystallization of macallisterite through kinetic conditions created by cavitation effects. Accordingly, the crystallization is promoted achieving a maximum yield of 97.92%. Raman and DFT study revealed that Mg 2+ ions can effectively induce the formation of the stable neutral complex cluster [Mg(H 2 O) 4 (B 6 O 7 (OH) 6 )] in the supersaturated solution, which lowers the reaction activation energy through charge transfer and coordination. Furthermore, dense macallisterite spherulites with uniform morphology and high purity can also be achieved by using sodium dodecyl sulfonate (SDS) as additive. Based on these findings, this study not only elucidates a metal ion-induced crystallization mechanism but also establishes an efficient, green, and scalable synthetic route for high-quality macallisterite.
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PubMed
高影响因子
Food and Bioprocess Technology
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2026
·Vol. 19
·期 6
·299
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IF 5.6
Li Huina,Wang Guangxian,Wang Songlei,Xia Hongqiang,Lu Yuzhe,Tian Tian,Luo Yulong,Zheng Hao-Bo
This study describes the development of a biodegradable colorimetric membrane by co-pigmenting Lycium ruthenicum anthocyanins (LRA) with catechins, and loading the stabilised complex onto MIL-88B(Fe) dispersed in a chitosan/polyvinyl alcohol (PVA) matrix. Molecular docking simulations revealed favorable non-covalent interactions, primarily hydrogen bonding and π-π stacking, between the anthocyanin and the MIL-88B framework, particularly in proximity to its iron-based coordination nodes. The LRA complex exhibited the highest binding affinity and conformational stability. Density functional theory (DFT) calculations revealed interfacial electron transfer between the LRA and Fe centers, Bader charge analysis indicated electron transfer, with the Fe center losing ~ 0.927 e upon adsorption, providing a possible electronic-level explanation for the enhanced photothermal stability observed in thermogravimetric analysis (TGA) and color retention tests. The optimized film (containing LRA 3% + MIL-88B) exhibits enhanced tensile strength, increased water contact angle to 89.9°, indicating reduced surface hydrophilicity, and significant antioxidant activity, with ABTS radical scavenging rates exceeding 80%. The films exhibited rapid (< 5 min) pH responsiveness over a wide pH range (pH 2–13), demonstrating the potential to reflect the spoilage of beef, lamb, and shrimp through visible colour changes. Soil burial experiments confirmed that the film degraded by approximately 70% within 30 days. This MOF-assisted strategy significantly improved the inherent instability of anthocyanins and provides a sustainable functionalisation solution for smart food packaging systems.
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JOURNAL OF ALLOYS AND COMPOUNDS
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2026
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IF 6.7
Yuan Jin,Junyuan Song,Tao Xia,Yi Liu,Nanke Ma,Guangli Li
Baicalein (BAI), exhibits diverse pharmacological activities, making its accurate and sensitive detection crucial for clinical and pharmaceutical applications. To address the need for highly sensitive and precise detection of BAI, a novel composite electrochemical sensor Bi 2 MoO 6 /GO/GCE was developed. The electrochemical analysis revealed a synergistic interplay between the catalytic properties of Bi 2 MoO 6 and the exceptional conductivity of graphene oxide (GO), resulting in the sensor exhibiting remarkable sensitivity (1.27 μA μM −1 ) and a low detection limit (0.05 μM) within the BAI concentration range of 0.1–10 μM. Mechanistic investigations demonstrated that BAI undergoes a two-electron, two-proton oxidation process at 0.2 V (vs. SCE, saturated calomel electrode). Kinetic assessments confirmed that the electrode process is governed by a combined diffusion/adsorption mechanism. Notably, Density Functional Theory (DFT) calculations revealed that neutral BAI molecules (HA state) exhibit the highest adsorption energy (E ads = −4.01 eV) and the most substantial charge transfer (Δq = 1.29 e) on the Bi 2 MoO 6 surface, offering a molecular-level rationale for the observed optimal catalytic activity at pH 6.0. The sensor demonstrated outstanding reproducibility, long-term stability (signal decay < 3% over 15 days) and successful quantification in human serum samples. This study offers a robust sensing platform for monitoring drug metabolism through an integrated materials-performance-mechanism approach.
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COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
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2026
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IF 5.4
Zhikun Li,Zhe Zhao,Xi Zhu,Shumin Lin,Jinyu Wang,Shu-Xuan Liang
Fluoroquinolone antibiotics (FQs) are a class of antibiotic pollutants of global concern for water due to their high chemical stability and low biodegradability, leading to long-term residues. In this study, a novel composite material composed of metal-organic framework (MOF) and covalent organic framework (COF), ZIF-8@TpPa-SO 3 H, was designed for the selective adsorption of quinolones and synthesized using ultrasonic method. The adsorption kinetics, isotherms, thermodynamics and influencing factors of ZIF-8@TpPa-SO 3 H towards three FQs, including enoxacin, norfloxacin, and ciprofloxacin, were investigated. Characterized by an abundant pore structure and uniform element distribution, the composite exhibited a specific surface area of 34.25 m²/g and an optimized pore size distribution of 15.72 nm. The adsorption selectivity experiment showed that ZIF-8@TpPa-SO 3 H achieved a removal rate of over 90% for FQs, which was significantly higher than those of other types of antibiotics. The adsorption of FQs on ZIF-8@TpPa-SO 3 H followed the pseudo-second-order kinetic model, and chemisorption was the predominant mechanism. The maximum adsorption capacities for enoxacin, norfloxacin, and ciprofloxacin were 595.4, 566.4, and 568.6 mg/g, respectively. Furthermore, electrostatic interactions and hydrogen bonding were the main adsorption mechanisms. Density functional theory calculations and X-ray photoelectron spectroscopy analysis further confirmed that selective adsorption is synergistically enhanced by electrostatic interactions between piperazine and sulfonic acid groups and C-H⋯π interactions of the FQs. Additionally, the composite maintained a removal rate above 85% after 8 adsorption-desorption cycles, demonstrating its good applicability. It also exhibited satisfactory applicability in treating water samples from different sources. This study provides a theoretical and practical foundation for the development of efficient and recyclable FQ adsorbents.
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CHINESE JOURNAL OF CHEMICAL ENGINEERING
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2026
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IF 3.5
Hong-Da Zhang,Shu-Ting Bao,Shi-Chao Su,Ming-Fei Dai,Zhi-Ping Zhao,Le Sang
The coating stability of dopamine-polymer-modified Ni foam is important for its application in micropacked bed reactors. In this study, hydrophilically modified polydopamine (PDA)/Ni foam and polylevodopa (PLD)/Ni foam, and hydrophobically modified F 9 -PDA/Ni foam and F 9 -PLD/Ni foam were prepared. The hydrophobically modified Ni foam packings had a gas-liquid mass transfer enhancement performance in micropacked bed reactors. Based on the gas-liquid flushing experiment results, the stability of PDA/Ni foam and F 9 -PDA/Ni foam was better than that of PLD/Ni foam and F 9 -PLD/Ni foam. PFHS can interact with PDA and PLD to produce hydrogen bonds and chemical reactions. The adsorption of PFHS on PLD was more stable, and the chemical reaction was more spontaneous. The experiment and DFT calculation confirmed the binding strength of PDA/PLD and Ni foam acts as a key controlling factor for the overall stability of F 9 -PDA/PLD-Ni foam. As a result, the adhesion of PDA on the Ni foam was significantly better than that of PLD.
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MINERALS ENGINEERING
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2025
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IF 5
Lijia Zhu,Yimin Zhu,Wenliang Xiong,Zheng Zhou,Peng Gao,Yuexin Han
Metal ions, naturally present in flotation pulp, are commonly employed in flotation reagents, serving as vital reagents in mineral separation processes. This study investigated the impact of ASS, a blend of AlCl 3 , sulfuric acid, and sodium silicate (SS), on the flotation separation efficiency of fluorite from dolomite, as well as the underlying interaction mechanism. Micro flotation tests revealed that ASS significantly decreased the flotation recovery of dolomite while exerting negligible influence on that of fluorite. The difference in flotation recovery rates among the two minerals reached 92.00 % with the addition of 103 mg/L of ASS. The artificial mixed mineral flotation tests were also carried out, the recovery rate and grade of F in the concentrate were 86.47 % and 42.79 %, respectively. The formation of the metal complex ASS, resulting from the combination of Al with Si(OH) 4 , facilitated the adsorption of their hydrolysis products on the surface of dolomite. Within the flotation pulp system, the Ca 2+ and Mg 2+ on the dolomite surface selectively interact with the –OH groups in ASS. At the same time, the Al 3+ in ASS selectively bonds with the O atom of the carbonate group exposed on the dolomite surface. This interaction promotes the adsorption of ASS onto the dolomite surface, thereby hindering the adsorption of sodium oleate. The fluorite surface exhibited weaker interactions with ASS, leading to more sodium oleate adsorbed on the surface of fluorite, thereby increasing the hydrophobicity of the fluorite particles, which floated up. As a result, the selective adsorption of the reagents facilitated the flotation separation of fluorite from dolomite.
研究领域:
矿物加工工程
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材料化学
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NEW JOURNAL OF CHEMISTRY
·
2025
·
IF 2.5
Hong Zhang,Wenlong Lu,Chen Li,Xinyu Chen,Lei Wang,Hui Wan,Guofeng Guan
In this study, Rh supported on SiO2 was modified with Zr for the first time to investigate its catalytic performance in propylene hydroformylation. The RhZr/SiO2 catalyst exhibits a butyraldehyde selectivity of over 90% along with a 2.7-fold enhancement in propylene conversion compared to the unmodified catalyst, outperforming previously reported Co- and K-promoted systems. XPS characterization, combined with differential charge density calculations and Bader charge analysis, revealed that the introduction of Zr reduced the electron density around Rh, which facilitates CO adsorption on Rh and thereby promotes the formation of more active HRh(CO)x species. This conclusion is further supported by CO adsorption energy calculations. Under optimized reaction conditions (20 mL toluene solvent, 0.4 g RhZr/SiO2 catalyst with ultralow Rh loading of 0.02 wt%, 1.5 g propene, 100 °C, 4 MPa syngas pressure, 4 h), the catalytic system achieved remarkable performance: 75.1% propene conversion, 96.7% butyraldehyde selectivity, and a normal/iso (n/i) ratio of 0.9. Notably, the system exhibited an exceptional intrinsic activity (TOF = 8838 h−1), surpassing all reported ligand-free heterogeneous Rh-based catalysts in recent years. The present work provides an effective strategy for designing modified Rh-based heterogeneous catalysts with ultralow metal loading for hydroformylation applications.
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