JOURNAL OF MOLECULAR STRUCTURE
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2025
·
IF 4.7
Chuang Liu,Ying Li,Yu Zhang,Shiyu Li,Jun Dang
The discovery of tyrosinase modulators from natural products has long been hampered by limitations in screening efficiency and accuracy. In this study, a novel online screening system for tyrosinase was constructed based on HPLC technology that enables high-throughput recognition of active constituents in complex matrices. Applying this HPLC-tyrosinase system to Dracocephalum heterophyllum ( D. heterophyllum ), three active peaks were precisely captured, which were subsequently isolated and structurally characterized as caffeic acid, verbascoside, and rosmarinic acid. Enzyme activity assays revealed that caffeic acid (IC 50 = 1.08 mM) and rosmarinic acid (IC 50 = 0.41 mM) markedly inhibited tyrosinase activity, whereas verbascoside exhibited activating properties (EC 50 = 0.24 mM). The action mechanisms and bioactivities of these compounds were further elucidated through density functional theory calculations, molecular docking analysis, and in vivo validation. Collectively, the online HPLC-tyrosinase activity screening system established in this work not only provides a theoretical basis for the high value-added development of D. heterophyllum , but also delivers a high-throughput, precision tool for discovering natural tyrosinase inhibitors, demonstrating robust application potential in the fields of cosmetic science, food preservation and pharmaceutical development.
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COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
·
2021
·
IF 4.539
Bingjie Wang,Jin Xuan,Xiaoyong Yang,Zhishan Bai
International water security has become unprecedentedly complicated, therefore, effective and selective removal of hazardous materials, especially toxic heavy metal ions , are significant for effluent purification. In this regard, ion-imprinted polymers with special recognition cavities have received much attention. However, configuration screening and performance optimization of functional materials by trial-and-error design method is undoubtedly time- and money-consuming. In this study, high-performance ion-imprinted chitosan microspheres (ICSMs) were successfully designed via density functional theory (DFT) calculation and synthesized via facile microfluidic technology. As-synthesized ICSMs exhibited highly uniform morphology ( D av = 420.6 µm, CV = 3.6%) and ultra-high adsorption capacity ( q max = 107.12 mg g −1 ). The adsorption isotherm was best fitted to the Langmuir model while the kinetic data followed the pseudo-second order model, indicating a dominant role of chemisorptions . Also, ICSMs displayed satisfactory stability and reusability (95.34 mg g −1 , after 5 cycles). Moreover, the selective adsorption mechanism was quantitative revealed by electronegativity , electrophilicity index, adsorption energy ( E a ) and bond length. This study is expected to lay a foundation for high-performance biosorbents design and synthesis for future water remediation.
研究领域:
环境科学
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材料科学
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CHEMICAL ENGINEERING SCIENCE
·
2025
·
IF 4.3
Dongyang Liu,Yuen Bai,Dongdong Chen,Nan Zhang,Liang Zhao,Jinsen Gao,Chunming Xu
This study investigates the co-cracking of n-hexane and 1-hexene, utilizing 1-hexene as an olefinic initiator to improve light olefin yields. Experimental investigations, kinetic analyses, and density functional theory calculations (DFT) were used to systematically explore cracking performance, interactions, and mechanisms for co-feeding. Comparied with single feeding of n-hexane, leading to higher light olefin yields (increased from 35.77 wt% to 58.61 wt%) when the olefin content is 20 wt%. Kinetic analysis revealed a shift from protolytic to hydrogen transfer cracking pathway when 1-hexene content exceeded 13.6 wt%, with the maximum cracking rate (13.12 h −1 ) constant at 20 wt% olefin content. DFT calculations showed a lower energy barrier for hydrogen transfer cracking between n-hexane and 1-hexene, compared to n-hexane cracking alone. Therefore, a co-cracking mechanism was proposed, involving paraffin activation through carbocation intermediates generated by olefin, followed by β-cracking to generated light olefins and carbenium ion regeneration, establishing a framework for paraffin-olefin co-conversion.
研究领域:
催化化学
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石油炼制
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反应动力学
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理论化学
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材料化学
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APPLIED CATALYSIS B-ENVIRONMENTAL
·
2023
·
IF 22.1
Decun Luo,Ziyu Tang,Xiyang Yu,Tao Zhang,Chun-Ran Chang,Zhun Hu
The effect of ZrO 2 crystalline phases on Pd/ZrO 2 for catalytic combustion of toluene was investigated. It was found that Pd/t-ZrO 2 showed superior activity when the toluene concentration was lower than 2000 ppm, while Pd/m-ZrO 2 performed better with toluene concentration higher than 3000 ppm. Kinetic studies showed that the reaction order of toluene on Pd/t-ZrO 2 and Pd/m-ZrO 2 is 0 and 2, respectively. The catalytic activity was controlled by combined effect of PdO activity and quantity, which was correlated with the interaction between palladium and zirconia. The t-ZrO 2 increased PdO species activity, while m-ZrO 2 could enhance the amount of PdO. DFT results showed that the p-band center of the O of PdO on t-ZrO 2 was higher, suggesting that PdO was more active. In situ -DRIFTS revealed that the reaction pathway of catalytic oxidation of toluene on Pd/ZrO 2 was as follows: toluene was oxidized stepwise to benzyl alcohol, benzaldehyde, benzoic acid , CO 2 and H 2 O.
研究领域:
催化化学
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环境科学
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材料科学
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JOURNAL OF ENVIRONMENTAL MANAGEMENT
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2026
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IF 8.4
Ni Su,Shuo Yang,Mohan Wang,Yuanyuan Liu,Ruixian Yuan,Hefan Zhang,Zhao Liang,Changyu Lu
In this study, a green and economical ZnO/sediments (ZNS) S-scheme heterojunction photocatalyst was constructed using SM-550 (calcination temperature was 550 °C) as the raw material, which effectively removes tetracycline (TC) from water under the 300 W xenon lamp irradiation. The experimental results showed that the optimal ZNS7:3 composite photocatalytic system exhibited significantly better TC degradation activity than ZnO (11.36 %) and SM-550 (16.00 %), with the TC degradation rate of 73.58 % in 90 min and the first-order kinetic constant of 0.0117 min −1 . After six reaction cycles, the TC degradation rate was only reduced by 7.57 %. Research ranging from a series of characterizations such as XPS and electrochemical testing to DFT calculations revealed that the S-scheme heterostructure of ZnO to SM-550 and synergistic effects endowed the system with high-energy carrier transfer kinetics and strong oxygen reduction ability. Additionally, the attack sites of individual atoms in TC were predicted by calculating its electron density, electrostatic potential, and Fukui index, which elucidated the control of the S-scheme ZNS heterojunction by electrophilic, nucleophilic, and general radical during the photocatalytic degradation of TC. Meanwhile, the lower ecological risk of TC degradation products was further verified based on the Ecological Structure Activity Relationships (ECOSAR) models and the bean sprout cultivation experiments. In summary, ZNS was the novel low-cost photocatalyst with good stability and environmental safety, strong adaptability, and wide application prospects. This study not only provided an effective solution for sediments resource utilization, but also offered an economical and green alternative catalytic material for the sustainable purification of antibiotic-contaminated water.
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PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
·
2026
·
IF 7.9
Nuradila Zahirah Mohd Azmi,Abdul Aziz Abdul Raman,Archina Buthiyappan
Transforming biomass waste into stable, safe, and economical adsorbents represents a critical pathway toward scalable and sustainable carbon capture. This study presents a synergistic magnesium oxide (MgO)-functionalised activated hydrocar derived from coconut shells, evaluated through an integrated experimental, economic and density functional theory (DFT) for enhance cyclic CO 2 capture. To identify the most effective MgO functionalised route, hydrothermal treatment (HT), wet impregnation (WI) and solid-state dispersion (SS) were evaluated. SS method with CO 2 uptake of 2.05 mmol/g, proved techno-economically superior, reducing capture costs by 20% through minimized processing steps and energy requirements. Optimisation identified 15 wt.% MgO loading as ideal balance between surface basicity and microporosity preservation. The composite exhibited a high specific surface area of 721.05 m 2 /g with the introduction of Mg-O-Mg functional groups at 579 cm -1 . The CO 2 adsorption capacity of MgO-functionalised activated hydrochar was optimised at 109 °C and 3.3 bar, with maximum capacity of 2.48 mmol/g, retaining 94% efficiency after 10 adsorption-desorption cycles shows exceptional stability, safer and long-term process operation. Additionally, molecular modelling was conducted to confirm the interaction and binding energy between the MgO and activated hydrochar with CO 2 . The study confirmed the improved performance of the MgO-functionalised activated hydrochar compared to non-functionalised, attributed to enhanced charge transfer with decrement in binding distance by 24%. This study validates MgO hydrochar is a promising material, waste derived adsorbent for enhances performance, cost, and process safety consideration for post- combustion carbon capture.
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CHEMICAL ENGINEERING JOURNAL
·
2025
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IF 13.2
Yicheng Zhou,Yang Liu,Chunyu Shen,Cuili Li,Bingquan Duan,Xinglong Wang,Ying Yang,Jianwei Tang,Yong Liu,Pengfei Liu,Bo Shen,Junxiang Ding,Baoming Wang
Nano‑magnesium hydroxide (MH), an environmentally friendly inorganic material, is widely used in flame retardancy, adsorption, and nanocomposites. However, precise control of its nanostructure and crystallization kinetics during synthesis remains a key challenge. This study aims to unveil the ionic liquid-mediated MH crystallization mechanism. MH was prepared via homogeneous precipitation using NaOH and MgSO₄·7H₂O as raw materials, with two 1-butyl-3-methylimidazolium-based ILs (ILA, ILB) as regulators. Via a synergistic approach of crystallization kinetics analysis and density functional theory (DFT) simulation, this study elucidated how ionic liquids (ILs) regulate MH nucleation and growth. Real-time conductivity monitoring tracked Mg 2+ dynamics, and the effects of temperature, reactant concentration, and IL type on MH crystallization kinetics were studied. DFT calculations optimized the precursor complexes (MgSO₄-ILA/ILB), while electrostatic potential (ESP) and atom-in-molecule (AIM) analyses resolved the coordination between anions and Mg 2+ as well as the regulatory mechanism of nucleophilic attack. Experiments show that under appropriate temperatures, ILs inhibit nucleation and induce smaller particles, with ILB more effective in growth control. ESP and frontier orbital analyses reveal IL cations affect growth kinetics and particle size through hydrogen bond-mediated nucleophilic attack direction and steric effects. This work reveals IL anions control MH crystallization via synergistic electrostatic, coordination, and steric effects, offering a framework for IL-based MH nanostructure customization.
研究领域:
材料科学
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纳米技术
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物理化学
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晶体学
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计算化学
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Environmental Science-Water Research & Technology
·
2022
·Vol. 8
·期 10
·2207-2215
·
IF 5.819
Jie Ji,Changjie Shi,Luo Xu,Kai Zhang,YunShu Zhang,Cong Li,Eric Lichtfouse
Sulfonamides (SAs) have been proved to damage organisms if the contact time last over the long term. Therefore, sulfapyridine (SPD), as typical one, was chosen as a target to be investigated. For the study, the degradation kinetic of SPD in the chlorination stage of a pilot-scale water distribution system (WDS) was studied. The result showed that the degradation of SPD simultaneously followed the first-order and pseudo second-order kinetic model. In the beakers tests or WDS, the reaction rate reaches maximum value when the pH is about 7. The degradation rate of SPD would be higher with the increase of water velocity in the WDS. Different pipe materials were studied and the degradation effect of SPD was in the following order: stainless-steel pipe > ductile iron pipe > polyethylene (PE) pipe. There was a significant increase in the content of trihalomethanes (THMs) when chlorination of tap water containing SPD in both the WDS and the beakers system were performed. The mechanism of this process was analyzed in combination with the intermediate products degraded by SPD in the process. In addition, density functional theory (DFT) calculations were performed to assist in the identification of 6 intermediates and possible degradation pathways.
研究领域:
环境科学
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化学
·
生物学
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NEW JOURNAL OF CHEMISTRY
·
2023
·Vol. 47
·期 18
·8499-8506
·
IF 3.3
Huanhuan Liu,Qian Liu,Youshi Lan,Di Wang,Lifeng Zhang,Xian Tang,Suliang Yang,Zhifu Luo,Guoxin Tian
The speciation of borate has been studied by potential titration in 0.5 M NaClO4 and Raman spectroscopic titration at 25 °C. Five borate species including B(OH)4−, B3O3(OH)4−, B5O6(OH)4−, B3O3(OH)52−, and B4O5(OH)42− along with boric acid, H3BO3, are identified, and the corresponding formation constants are determined accordingly in the solutions with initial boron concentrations between 0.01 and 0.7 M. The attributions for the Raman shifts of the spectra at 874 cm−1 to the ν1 vibrational mode of B(OH)3, 741 cm−1 to ν1 of B(OH)4−, 610 cm−1 to ν1 of B3O3(OH)4−, 525 cm−1, 760 cm−1, 915 cm−1, and 994 cm−1 to ν1, ν2, ν4, and ν3 of B5O6(OH)4−, 612 cm−1 to ν1 of B3O3(OH)52−, and 563 cm−1 (ν1a) and 938 cm−1 (ν1b) to B4O5(OH)42− are made by combining the speciation from potential titrations and deconvolution of Raman spectra with DFT calculations.
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Journal of Cleaner Production
·
2023
·
IF 11.1
Yaoyao Zhang,Kangze Yuan,Luca Magagnin,Xishe Wu,Zhenyi Jiang,Wei Wang
Mercapto-functionalized aerogels (MA-X) were fabricated using γ-mercaptopropyltrimethoxysilane (MPTMS) as a modification reagent to eliminate Pb (II) and Cu (II) ions from wastewater. Mercapto-functionalized aerogel (MA2) with the MPTMS/TEOS molar ratio of 0.5 exhibited the maximum adsorption amounts of 163.99 mg/g for Pb (II) and 172.41 mg/g for Cu (II) in single ion system, respectively. In binary ion system, selective adsorption experiments revealed that the equilibrium adsorption capacity for Cu (II) (161.29 mg/g) was significantly greater than Pb (II) (90.42 mg/g), and the selectivity factor α showed greater selectivity for Cu (II), demonstrating that Cu (II) was more readily adsorbed on MA2. The results showed that adsorption was consistent with pseudo-second order model and Langmuir model. Thermodynamic results demonstrated that adsorption phenomenon was an exothermic reaction that occurred spontaneously. XPS analysis and density functional theory (DFT) simulations showed that the main mechanism for the adsorption of Pb (II) and Cu (II) on MA2 was through coordination chelation of the –SH groups with Pb (II) and Cu (II). DFT calculations showed a lower adsorption energy (E ads ) of Cu (II) (−2.72 eV) with respect to Pb (II) (−0.80 eV), indicating that Cu (II) was more stably adsorbed on MA2 and more difficult to exchange by Pb (II). In order to determine the environmental impact of the MA2 preparation process, a life cycle assessment (LCA) was conducted and contribution of each material to MA2 production was analyzed. Finally, a strategy that is environmentally friendly and effective has been proposed in order to facilitate MA-X adsorbents production and to improve their application for the treatment of heavy metal polluted wastewater.
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SEPARATION AND PURIFICATION TECHNOLOGY
·
2022
·
IF 9.136
Fengchun Gong,Zhen Huang,Xiaolan Wei,Shule Liu,Jianfeng Lu,Jing Ding,Weilong Wang
Rapid and strong CO 2 capture is critical in CO 2 capture and utilization (CCU) techniques to mitigate global warming. Alkali molten salt (AMS) promoted-MgO sorbents with high capacity attracted attention, but their applications suffer from various limitations of low adsorption kinetics and poor stability. Here, AMS-promoted MgO sorbents corporation with Fe 2 O 3 (Mg 100-x Fe x -AMS 10 ) were fabricated via modified methanol evaporation-induced surface precipitation for use in rapid and stable CO 2 capture. Based on characterization of the sorbents, Mg 98 Fe 2 -AMS 10 showed a loose flake structure, with a large surface area and numerous exposed active sites. Therefore, Mg 98 Fe 2 -AMS 10 exhibited a strong CO 2 capacity (14.86 mmol CO2 /g sorbent at 300 °C) and good cyclic durability. Three kinetic models were explored, and the Avrami model provided a good prediction of the CO 2 adsorption behavior, with Mg 98 Fe 2 -AMS 10 exhibiting rapid adsorption kinetics. The adsorption mechanism was investigated using density functional theory (DFT) calculations. The charge transfer and bonding strengths of the surface O atoms on MgO increased, and these atoms preferentially bonded with activated CO 2 (CO 2 ∙− ) under Fe catalysis. This study may provide insights into enhancing the CO 2 capture and kinetics of MgO via combination with 3d transition metals.
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MOLECULES
·
2023
·Vol. 28
·期 14
·5459
·
IF 4.6
Guangyuan Hu,Zhiwei Wang,Weiye Zhang,Hongxing He,Yi Zhang,Xiujun Deng,Weili Li
The recovery of precious metals from secondary resources is significant economically and environmentally. However, their separation is still challenging because they often occur in complex metal ion mixtures. The poor selectivity of adsorbents for gold in complicated solutions prevents further application of adsorption technology. In this study, a Zr-based MOF adsorbent, MIL-161, was synthesized using s-tetrazine dicarboxylic acid (H2STz) as an organic ligand. MIL-161 demonstrated a high adsorption capacity of up to 446.49 mg/g and outstanding selectivity for gold(III) in a simulated electronic waste solution as a result of the presence of sulfur- and nitrogen-containing groups. In addition, the MIL-161 adsorbents were characterized using Fourier transform infrared (FT-IR), field emission scanning electron microscopy (FESEM), thermogravimetric analysis (TG), Brunner–Emment–Teller (BET), and X-ray photoelectron spectroscopy (XPS). Additionally, the adsorption kinetics, isotherms, and thermodynamics of the MOF adsorbents were also thoroughly examined. More importantly, the experimental results and DFT calculations indicate that chelation and electrostatic interactions are the main adsorption mechanisms.Keywords:selectivity;e-wastes;metal–organic framework;gold;adsorption;DFT calculations
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