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Modification of pAE-degrading Esterase(carEW)for higher Degradation Efficiency Through Integrated homology Modeling,Molecular Docking,and Molecular Dynamics Simulation

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chemical Research in chinese Universities 2022年第6期38卷 1400-1413页

作者： ZhOU Mengying li yu Key Laboratory of Resources and Environmental Systems Optimization Ministry of EducationNorth China Electric Power UniversityBeijing102206P.R.China college of Environmental Science and Engineering North China Electric Power UniversityBeijing102206P.R.China

Six phthalate acid esters(pAEs)priority pollutants[dimethyl phthalate(DMp),diethyl phthalate(DEp),dibutyl phthalate(DBp or DNBp),di-n-octyl phthalate(DNOp),di 2-ethyl hexyl phthalate(DEhp),and butyl benzyl phthalate(BBp)]were opted as the research ***-degrading esterase carEW(pDB ID:1c7I)isolated from Bacillus subtilis acting as a template and an iterative saturation mutation strategy was adopted to modify key amino acids to attain efficient pAE-degrading esterase substitutes with a reasonable structure constructed by homology modeling *** study designed a total of 285 unit-site and multi-site substitutions of pAE-degrading esterase using the homology modeling *** them,207 pAE-degrading esterase substitutions,which contained the 6-site pAE-degrading esterase substitute 1c7I-6-9 with 84.21%enhancement intensity of degradation ability revealed better degradability to all the 6 pAEs after ***,molecular dynamics simulation based on the Taguchi method reported the optimal external application environment for pAE-degrading esterase substitutes as follows:ph=6,T=35℃,the rhamnolipid concentration was 50 mg/L,the molar ratio of nitrogen to phosphorus(N:p)was 10:1,the concentration of h2O_(2) was 50 mg/L,and the voltage gradient was 1.5 V/*** degradation ability of pAE-degrading esterase substitutes was found to be elevated by 13.04%as compared to that of the blank control under the optimal ***,11 highly efficient pAE-degrading esterase substitutes with thermal stability were designed.

关键词： phthalate acid ester(pAE) pAE-degrading esterase Enzymatic modification homology modeling Molecular docking Molecular dynamics simulation

Effects of hysteresis of static contact angle (hScA) and boundary slip on the hydrodynamics of water striders

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Acta Mechanica Sinica 2017年第1期33卷 40-61页

作者： J. Zheng B. S. Wang W. Q. chen X. Y. han c. f. li J. Z. Zhang K. p. yu School of Energy and power Engineering Jiangsu UniversityZhenjiang 212013 China china Sh.p.Scientific Research center Wuxi 200482 China School of Astronautics Harbin Institute of TechnologyHarbin 150001 China

It is known that contact lines keep relatively still on solids until static contact angles exceed an interval of hysteresis of static contact angle (hScA), and contact angles keep changing as contact lines relatively slide on the solid. here, the effects of hScA and boundary slip were first distinguished on the micro-curvature force (Mcf) on the seta. hence, the total Mcf is partitioned into static and dynamic Mcfs correspondingly. The static Mcf was found proportional to the hScA and related with the asymmetry of the micro-meniscus near the seta. The dynamic Mcf, exerting on the relatively sliding contact line, is aroused by the boundary slip. Based on the Blake-haynes mechanism, the dynamic Mcf was proved important for water walking insects with legs slower than the minimum wave speed . As insects brush the water by laterally swinging legs backwards, setae on the front side of the leg are pulled and the ones on the back side are pushed to cooperatively propel bodies forward. If they pierce the water surface by vertically swinging legs downwards, setae on the upside of the legs are pulled, and the ones on the downside are pushed to cooperatively obtain a jumping force. Based on the dependency between the slip length and shear rate, the dynamic Mcf was found correlated with the leg speed U, as , where and are determined by the dimple depth. Discrete points on this curve could give fitted relations as (Suter et al., J. Exp. Biol. 200, 2523-2538, 1997). finally, the axial torque on the inclined and partially submerged seta was found determined by the surface tension, contact angle, hScA, seta width, and tilt angle. The torque direction coincides with the orientation of the spiral grooves of the seta, which encourages us to surmise it is a mechanical incentive for the formation of the spiral morphology of the setae of water striders.

关键词： Seta Water strider hysteresis of static contact angle (hScA) Boundary slip

湿地表层底泥溶解性有机质荧光组分特征及与真菌群落相关性

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光谱学与光谱分析 2025年第1期45卷 191-196页

作者：史传奇李艳孟令波胡钰金梁哈尔滨学院黑龙江省寒区湿地生态与环境研究重点实验室黑龙江哈尔滨150086 北京市农林科学院植物营养与资源环境研究所北京100097 东北农业大学资源与环境学院黑龙江哈尔滨150038

溶解性有机质(DOM)和微生物群落间具有紧密联系,DOM为微生物提供营养,微生物代谢可转化DOM,两者间相互作用共同影响着生态系统的物质循环与能量流动。采集北方寒区天然湿地(河流湿地,hL;湖泊湿地,hp)和人工湿地(水田,ST;鱼塘,YT)表层(0~... 详细信息

溶解性有机质(DOM)和微生物群落间具有紧密联系,DOM为微生物提供营养,微生物代谢可转化DOM,两者间相互作用共同影响着生态系统的物质循环与能量流动。采集北方寒区天然湿地(河流湿地,hL;湖泊湿地,hp)和人工湿地(水田,ST;鱼塘,YT)表层(0~15 cm)底泥样品,采用三维荧光光谱法和高通量测序技术,揭示不同类型湿地表层底泥DOM荧光光谱及真菌群落特征,并进一步分析其相关性。结果表明:表层底泥DOM荧光光谱共识别出4种荧光组分,包括类富里酸(c1)、类胡敏酸(c2)和类蛋白质(类色氨酸c3和类酪氨酸c4)。c1和c2成显著正相关,而与类蛋白质间相关性不显著。c1的相对浓度高于c2,c3和c4的相对浓度接近。YT中DOM浓度相对高于其余样品,hL和hp中c2和类蛋白质相对浓度具有显著差异,ST和YT中c1、c2和c3的相对浓度均具有显著差异。湿地表层底泥真菌群落优势门(除未分类类群)为子囊菌门(Ascomycota)、担子菌门(Basidiomycota)、罗兹菌门(Rozellomycota)。YT中真菌群落chao1丰富度指数、Shannon多样性指数显著较低,而Simpson优势度指数显著较高,hp中Shannon多样性指数显著高于其余样品。c1、c2与真菌群落多样性显著相关,c2与真菌群落组成显著相关,而类蛋白质与真菌群落无显著相关性。c1、c2与子囊菌门均成显著正相关,c1与壶菌门(chytridiomycota)和单毛壶菌门(Monoblepharomycota)成显著负相关,c2与担子菌门、罗兹菌门、壶菌门、单毛壶菌门均成显著负相关。因此,真菌群落对DOM相对大分子量荧光组分的相对浓度具有显著影响。针对北方寒区典型湿地表层底泥DOM荧光光谱特征及与真菌群落相关性进行分析,为湿地环境监测与评价提供基础数据,并为湿地合理利用提供理论参考。

关键词：三维荧光光谱溶解性有机质荧光组分真菌

formation of intermetallic phases in unrefined and refined AA6082 Al alloys investigated by using SEM-based ultramicrotomy tomography

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Journal of Materials Science & Technology 2022年第25期120卷 118-128页

作者： J.M.yu T.hashimoto h.T.li N.Wanderka Z.Zhang c.cai X.L.Zhong J.Qin Q.p.Dong h.Nagaumi X.N.Wang Shagang School of Iron and Steel and high.p.rformance Metal Structural Materials Research Institute Soochow UniversitySuzhou 215137China School of Materials The University of ManchesterSackville StreetManchester M139PLUK chinalco Materials Application Research Institute co.Ltd. Beijing 102200China helmholtz-Zentrum Berlin für Materialien und Energie Hahn-Meitner-Platz 1Berlin 14109Germany Key Laboratory of Electromagnetic processing of Materials Ministry of EducationNortheastern UniversityShenyang 110819China

The spatial arrangement,distribution and morphology of fe-bearing intermetallics in AA6082 alloys depends on the manufacturing process of the alloy and thus influences the macroscopic ***,the microstructure of a near industrial scale casting AA6082 Al alloy fabricated by:(a)direct chill casting,(b)Al-5 Ti-1 B grain refiner addition and(c)intensive melt shearing has been investigated by threedimensional visualization using SEM-based serial ultra microtomy *** formation sequence of phases in AA6082 alloys is generally categorized into four stages:formation ofα-Al grains,fe-bearing intermetallics,Mg_(2)Si phase,and eutectic *** of three-dimensional visualization of the microstructure indicated that TiBparticles not only could nucleate fe-bearingβ-intermetallics,but also could provide substrate for the formation of fe-bearingα-intermetallics and Mg_(2)Si.A further deep analysis reveals that the essential condition for the formation of secondary phases such as fe-bearing intermetallics and Mg_(2)Si phase is the build-up of a supersaturated solute front at theα-Al solid-liquid interface irrespective of the spec.f.c nucleation *** addition,the results indicate that grain refinement processing causes the severe interconnectivity of fe-bearingα-***,the intensive melt shearing is a better manufacturing process because the intermetallics are more evenly distributed and refined than with the addition of the grain refiner,thereby improving the properties of the alloy.

关键词： Al-Si-Mg alloy Grain refinement Al-fe-Si intermetallic phase Tomography Ultramicrotomy Mg2Si

co-fe quantum dots coupled with ultrathin g-c_(3)N_(4) nanosheets as efficient and stable photo-fenton catalysts

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Rare Metals 2023年第6期42卷 1877-1887页

作者： Jia-yu li Xin-yu Wang Jian Tian Xiao-li Zhang feng Shi School of Materials Science and Engineering Shandong University of Science and TechnologyQingdao266590China School of Materials Science and Engineering Qilu University of Technology(Shandong Academy of Sciences)Jinan250353China School of Materials Science and Engineering Zhengzhou UniversityZhengzhou450001China

The fenton reaction has been widely used in the environmental ***,the sharp decline of photo-fenton catalysts activity under neutral conditions is still an urgent problem to be *** study reports a co/fe bimetallic oxide quantum dots-coupled g-c_(3)N_(4)nanosheets(c.f.O QDs/g-c_(3)N_(4) NSs) composites with efficient degradation of organic pollutants under neutral *** the photo-fenton condition,rhodamine B(RhB) degradation efficiency reached 98.32% within 90min for c.f.O QDs/g-c_(3)N_(4) NSs *** formed heterojunction between c.f.O QDs and g-c_(3)N_(4) NSs achieves enhanced charge transfer and efficient charge ***-fe bimetals make g-c_(3)N_(4) NSs easier to excite the production of·Oh by h_(2)O_(2),achieving excellent degradation efficiency and cycle stability for organic pollutants in a wide ph ***,c.f.O QDs/g-c_(3)N_(4)NSs composites can be used as efficient and stable photofenton catalysts to degrade organic contaminants in practical applications.

关键词： Bimetallic oxide Quantum dots(QDs) gc_(3)N_(4) Wastewater treatment photo-fenton

Deciphering fungal metabolon coupling tandem inverse-electrondemand Diels-Alder reaction and semipinacol rearrangement for the biosynthesis of spiro polycyclic alkaloids

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Science china chemistry 2025年第01期 288-296页

作者： Shuai liu Wen-Qiang Xu Ying-Tong Di Man-cheng Tang Ding-Kang chen Ming-Ming cao Yao-Wen chang hong-yu Tang chun-Mao yuan Jun-Bo Yang Zhi-li Zuo han Guo Zi-fei Xu Ying Zeng yun-Dong Wu Xiao-Jiang hao Key Laboratory of phytochemistry and Natural Medicines (chinese Academy of Sciences) Kunming Institute of Botany Chinese Academy of Sciences University of chinese Academy of Sciences Lab of computational chemistry and Drug Design State Key Laboratory of Chemical Oncogenomics Peking University Shenzhen Graduate School Shenzhen Bay Laboratory State Key Laboratory of Microbial Metabolism School of Life Sciences & Biotechnology Shanghai Jiao Tong University State Key Laboratory of functions and Applications of Medicinal plants Guizhou Medical University Molecular Biology Experimental center Germplasm Bank of Wild Species in Southwest China Kunming Institute of Botany Chinese Academy of Sciences yunnan Key Laboratory for Wild plant Resources Kunming Institute of Botany Chinese Academy of Sciences Research Unit of chemical Biology of Natural Anti-Virus products Chinese Academy of Medical Sciences

In the intricate process of natural product biosynthesis, a metabolon can enhance metabolic.f.ux by associating sequential enzymes. A fungal metabolon, comprising of flavin-dependent monooxygenase Spe f and p450 monooxygenase Spe G, is identified in the biosynthesis of spiro polycyclic alkaloids(+)-notoamide B and its diastereomer(+)-versicolamide B. Using notoamide E as a substance, Spe f/Spe G metabolon can control the stereoselectivity of its 2,3-epoxidation, followed by hydrogen atom ion at c-17 to generate reactive epoxide tau-m A with dienyl iminium unit. Subsequently,(+)-notoamide B and(+)-versicolamide B are produced via tandem nonenzymatic inverse-electron-demand Diels-Alder reaction and semipinacol rearrangement. This provides the first example of metabolon in the biosynthesis of spiro-prenylated indole alkaloids.

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fabrication of stable MWcNT bucky paper for solar-driven interfacial evaporation by coupling c-ray irradiation with borate crosslinking

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Nuclear Science and Techniques 2021年第12期32卷 13-25页

作者： yu-Qing Qiao yu Gu yu-Sen Meng hai-Xia li Bo-Wu Zhang Jing-Ye li MOE Key Lab of Resource chemistry Shanghai Key Lab of Rare Earth Functional MaterialsCollege of Chemistry and Materials ScienceShanghai Normal UniversityShanghai 200234China Yellow River Institute of Eco-Environmental Research Yellow River Basin Ecology and Environment AdministrationZhengzhou 450000China Shanghai Institute of Applied physics Chinese Academy of SciencesShanghai 201800China School of civil and Architectural Engineering Nanjing Tech University Pujiang InstituteNanjing 211134China

herein,we report a facile solution process for preparing multi-walled carbon nanotube(MWcNT)bucky paper for solar-driven interfacial water *** process involves vacuum filtrating a dispersion of MWcNTs that was modified by polyvinyl alcohol(pVA)under c-ray irradiation on a cellulose acetate microporous membrane,followed by borate *** transform infrared spectroscopy,Raman spectroscopy,and thermogravimetry confirmed the success of pVA grafting onto MWcNTs and borate crosslinking between modified MWcNT *** as-prepared crosslinked MWcNT bucky papers(BBp membranes)were used as a solar absorber,by placing them on a paper-wrapped floating platform,for interfacial water evaporation under simulated solar *** BBp membranes showed good water tolerance and mechanical stability,with an evaporation rate of 0.79 kg m^(-2)h^(-1)and an evaporation efficiency of 56%under 1 sun illumination in deionized ***,the BBp membranes achieved an evaporation rate of 0.76 kg m^(-2)h^(-1)in both Nacl solution(3.5 wt%)and sulfuric acid solution(1 mol L-1),demonstrating their impressive applicability for water reclamation from brine and acidic *** evaporation rate of 0.70 kg m-2 h-1(very close to that from deionized water)was obtained from the solar evaporation of saturated Nacl solution,and the BBp membrane exhibited unexpected stability without the inference of salt accumulation on the membrane surface during long-term continuous solar evaporation.

关键词： c-ray irradiation Multi-walled carbon nanotubes Bucky paper Solar-driven interfacial water evaporation Desalination

Near zero thermal performance loss of Al-Si microcapsules with fibers network emb e dde d Al_(2)O_(3)/AlN shell

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Journal of Materials Science & Technology 2024年第9期176卷 48-56页

作者： J.X.Zhang M.J.Zhang h.f.li h.Z.Gu D.chen c.h.Zhang Y.f.Tian E.J.Wang Q.N.Mu The State Key Laboratory of Refractories and Metallurgy(Wuhan University of Science and Technology) Wuhan 430081China faculty of Materials Science and chemistry Engineering Research Center of Nano-Geomaterials of Ministry of EducationChina University of GeosciencesWuhan 430078China henan Shenma carbon Reduction Technology co. LtdPingdingshan 467000China

Al-Si alloy,a high temperature phase change material,has great potential in thermal management due to its advantages of high heat storage density and thermal *** of Al-Si alloy is one of the effective techniques to solve high temperature leakage and *** this paper,commercial Al-10Si alloy micro powders were encapsulated with flexible ceramic shells whose total thickness is below 1μm by hydrothermal treatment and heat treatment in N_(2) *** compositions and microstructures were characterized by XRD,SEM and *** shell was composed of AlN fibers network structure embedded withα-Al_(2)O_(3)/AlN which.p.evented the alloy from leaking and oxidizing,as well as had excellent thermal *** latent heat of microcapsules was 351.8 J g^(-1)for absorption and 372.7 J g^(-1)for *** microcapsules showed near zero thermal performance loss with latent heat storage(LhS)/release(LhR)was 353.2/403.7 J g^(-1)after 3000 *** with the published Al-Si alloy microcapsules,both high heat storage density and super thermal cycle stability were achieved,showing promising development prospects in high temperature thermal management.

关键词： Al-Si alloy Microcapsules ceramic shell AlN fiber network Thermal performance

cOMpOSITION EffEcT ON DRY SliDING WEAR BEhAVIORS Of Ti-B-N ThIN fILMS

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Acta Metallurgica Sinica(English Letters) 2005年第3期18卷 300-306页

作者： p.Sit Y.h.Lu h.chen Z.f.Zhou Y.G.Shen K.Y.li DepartmentofphysicsandMaterialsScience CityUniversityofHongKongKowloonHongKongChina DepartmentofphysicsandMaterialsScience CityUniversityofHongKongKowloonHongKongChina／／DepartmentofManufacturingEngineeringg：EngineeringManagementCityUniversityofHongKongKowloonHongKongChina DepartmentofManufacturingEngineering＆EngineeringManagement CityUniversityofHongKongKowloonHongKongChina

friction and sliding wear behaviour of Ti-B-N coatings against AISI440c steel ba ll and Wc-6wt%co ball were studied by using pin-on-disk tribometer along with mi crostructure characterization using optical microscopy (OM), scanning electron m icroscopy (SEM) and X-ray photoelectron spectroscopy (XpS). It is shown that the wear resistance of film depended on the wear mechanism. In the case of AISI440c steel, adhesive wear were pre-dominant and the wear rate increased sharply to a maximum when N content reach ~38at.%. This might be related to the change of fi lm microstructure and phase configuration, so the least adhesive transfer of tri bo-film was observed. If Wc-6wt%co ball was used, less deformation wear debris w as observed, this was responsible for the rise of wear rate. Despite of differen t wear modes, friction coefficients in both cases were found to depend mainly on the formation and the amount of h-BN phase. Elemental analysis by energy disper sive spectroscopy (EDS) and X-ray photoelectron spectroscopy (XpS) revealed that oxygen participated in the wear behavior by reacting with films to form the deb ris comprised of various types of Ti oxide including TiO, TiO2 and Ti2O3 , which increased wear resistance.

关键词： dry sliding wear friction coefficient oxidation Ti-B-N wear