COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
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2026
·
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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WATER AIR AND SOIL POLLUTION
·
2024
·Vol. 235
·期 1
·1-20
·
IF 3.8
Liu Bangwei,Zhou Yan,Zhang Yiwei,Chen Dandan,Liu Wenhui,Lu Ping,Su Xiaoyu,Xia Tian
A zero-valent iron-loaded corn straw char (ZVI-CSC) was synthesized in this study for the remediation of As(V) and Cd(II) contamination. The impact of ZVI-CSC on the adsorption performance of As(V) and Cd(II) in solution, as well as their migration properties in soil, was investigated through adsorption kinetics and soil column leaching experiments, respectively. The results showed that the adsorption capacity of As(V) by ZVI-CSC was significantly improved to 14.42 g·kg −1 at pH = 3, compared with unmodified corn straw char (CSC). However, the adsorption capacity of Cd(II) was not improved. In the leaching experiments, the addition of ZVI-CSC to As(V)-contaminated soil resulted in a significant reduction of cumulative As(V) release rate from 32.26 to 3.11%, compared with corn straw char (CSC). Moreover, the role of ZVI in As(V)/Cd(II) remediation was analyzed. nZVI forms ≡Fe-OH and ≡Fe-OOH due to oxidation, which can form monodentate and bidentate complexes with As(V) via ligand exchange, thus promoting As immobilization. Furthermore, to further improve the adsorption performance of Cd(II), the electrostatic potential (ESP) of biochars with different surface functional groups (C = O, C–O–C, –OH, and –COOH) and their bond dissociation enthalpy (BDE) with As(V) and Cd(II) were calculated based on density functional theory (DFT). The results showed that –OH was the most effective for As(V) adsorption, and C–O–C was the most effective for Cd(II) adsorption. C = O and –COOH can be used to the simultaneous adsorption of As(V) and Cd(II). Therefore, the surface functional groups of ZVI-CSC can be selectively modified to improve its adsorption performance of As(V) and Cd(II). Graphical
研究领域:
环境科学
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材料科学
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化学工程
·
土壤修复
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Frontiers of Chemical Science and Engineering
·
2021
·Vol. 16
·期 7
·1090-1100
·
IF 4.204
Wen Yong-Hui,Cheng Long,Xu Tian-Ming,Liu Xing-Hai,Wu Ning-Jie
Twenty six novel pyrimidin-4-amine derivatives containing the 1,2,4-oxadiazole motif were synthesized. Their chemical structures were confirmed by 1 H nuclear magnetic resonance (NMR), 13 C NMR, and highresolution mass spectrography. The insecticidal activity results indicated that some of them possessed excellent insecticidal activity (100%) against Mythimna separate , especially for compounds 6d, 6f, 6o, 6w, 6y and 6z . These compounds exhibited no activity against the insects Aphis medicagini and Tetranychus cinnabarinus . The structure-insecticidal activity relationships are discussed. Density functional theory analysis can potentially be used to design more active compounds. These results provide useful insecticide design information for further optimization.
研究领域:
农药化学
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计算化学
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药物设计
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昆虫毒理学
·
有机合成
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ELECTROCHIMICA ACTA
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2017
·
IF 4.798
Yan Cui,Chunwu Zhou,Xinze Li,Yuan Gao,Jian Zhang
Development of non-noble-metal electrocatalysts with high activity and durability is a competitive strategy for the practical applications of water splitting which including hydrogen evolution reaction (HER) as well as oxygen evolution reaction (OER). In this work, high-quality CoS 2 ultrathin nanosheets were synthesized through a simple and efficient hydrothermal method . After merging 10% wt Ni, the bimetal catalyst (Co 0.9 Ni 0.1 S 2 ) displays excellent catalytic activity (10 mA cm −2 at an overpotential of 156 mV and a small Tafel slope of 52 mV dec −1 ) as well as stability (over 3000 cycles without obvious decay) in acid condition. Based on the results of Density Functional Theory (DFT) calculations, H + adsorbed competition, hydrogen formation energetic and kinetics are proposed to help us understand the high efficient HER process over the Co 0.9 Ni 0.1 S 2 (CNS) ultrathin nanosheets .
研究领域:
材料科学
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能源化学
·
理论计算
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COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
·
2026
·
IF 5.4
Junjie Zhang,Shouxing He,Yibo Li,Suofeiya Ba,Chengchao Liu,Yanbo Yang,Jinyuan Chen,Guangsheng Zeng,Jianhua Chen,Shuiping Zhong
This study investigates the mechanism of novel amidoxime-based collectors ——4-pyridylamidoxime (PA), 3-ethyl-4-pyridylamidoxime (EPA), and 3-methyl-5-tert-butyl-4-pyridylamidoxime (MBPA) in the flotation separation of wolframite from gangue minerals (calcite and quartz). Through a combination of theoretical simulations with flotation experiments, the structure-activity relationship and selective adsorption mechanism of these collectors are systematically revealed. The results indicate that the ionic form of collectors exhibit higher reactivity, with MBPA demonstrating the most favorable electron-donating capacity and its molecular electrostatic potential of −0.223 eV. Density functional theory (DFT) calculations indicate that MBPA forms strong covalent bond-dominated adsorption on wolframite (0 2 0) surface, medium-strength polar covalent adsorption on quartz (1 0 1) surface, and must overcome a significant adsorption energy barrier on calcite (1 0 4) surface. This comprehensively explains the selectivity order (wolframite > quartz > calcite) at the mechanistic level. Flotation experiments demonstrate that MBPA achieved a high wolframite recovery of 86.77 % without the need for activators, significantly higher than that of calcite (16.51 %) and quartz (27.11 %). FT-IR spectroscopy further confirmed its chemical adsorption on wolframite surfaces. This study provides an efficient collector for wolframite flotation and offers theoretical insights and new strategies for flotation reagents design.
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PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
·
2026
·
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
·
2026
·
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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DYES AND PIGMENTS
·
2026
·
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
·
2026
·
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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高影响因子
Food and Bioprocess Technology
·
2026
·Vol. 19
·期 6
·299
·
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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FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
·
2026
·
IF 2.2
Rui Feng,Youpeng Lu,Qiang Wang,Rongrong Han,Qi Yao,Yuhua Wu,Jianbo Wu,Hui Zhang,Hongcun Bai
Low-dimensional nanocarbons such as fullerenes are important nano-bio model systems. Their non-covalent interactions with nucleic acid building blocks can enable molecular recognition and alter photophysical behavior, but the structural-activity relationship between nucleobases molecular structure and spectroscopy remains unclear. Here, steady-state photoluminescence (PL) spectroscopy and quantum chemical calculations were used to study C60 adsorption with five nucleobases (A, C, G, T, and U) in dimethyl sulfoxide. C60 shows a visible PL band at ∼409 nm under 301 nm excitation. Equal concentrations of nucleobases markedly enhance C60 emission with minor shifts, following T > U > A > G > C. Density functional theory (DFT) predicts stable π-stacking-like complexes with separations of ∼3.3 Å and binding energies of −0.23 to −0.38 eV. Reduced density gradient analysis reveals dispersion-dominated attraction, consistent with physisorption. Time-dependent DFT indicates that low-energy singlet excitations remain mainly localized on C60, while adsorption-induced symmetry breaking gives these states weak oscillator strength, explaining the enhanced emission. Correlation relationship for the molecular orbital transition was established, and a quantitative assessment and transition contribution were provided based on the orbital transition diagrams. These results clarify fullerene-nucleobase recognition and support adsorption-enhanced fluorescence as a probe of base-dependent interactions.
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CHINESE JOURNAL OF CHEMICAL ENGINEERING
·
2026
·
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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