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Machine learning meets enzyme engineering: examples in the design of polyethylene terephthalate hydrolases

Frontiers of chemical Science and engineering 2024年第12期18卷 105-116页

作者： Rohan Ali Yifei Zhang State Key Laboratory of Chemical Resources Engineering Beijing University of Chemical TechnologyBeijing 100029China Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical TechnologyBeijing 100029China

The trend of employing machine learning methods has been increasing to develop promising *** the experimental findings and simulation data,these methods facilitate enzyme engineering and even the design of new-to-nature *** review focuses on the application of machine learning methods in the engineering of polyethylene terephthalate(PET)hydrolases,enzymes that have the potential to help address plastic *** introduce an overview of machine learning workflows,useful methods and tools for protein design and engineering,and discuss the recent progress of machine learning-aided PET hydrolase engineering and de novo design of PET ***,as machine learning in enzyme engineering is still evolving,we foresee that advancements in computational power and quality data resources will considerably increase the use of data-driven approaches in enzyme engineering in the coming decades.

关键词： machine learning artificial intelligence enzyme engineering polyethylene terephthalate hydrolase enzyme design

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Stereoscopic Imaging of Single Molecules at Plasma Membrane of Single Cell Using Photoreduction-Assisted Electrochemistry

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Research 2025年第1期7卷 975-983页

作者： Rong Jin Yu Li Yanyan Xu Lei Cheng Dechen Jiang State Key Laboratory of Analytical Chemistry for Life Science and School of Chemistry and Chemical Engineering Nanjing UniversityNanjingChina College of Engineering and Technology Southwest UniversityChongqingChina

Stereoscopic imaging of single molecules at the plasma membrane of single cell requires spatial resolutions in 3 dimensions(x-y-z)at 10-nm level,which is rarely achieved using most optical super-resolution ***,electrochemical stereoscopic microscopy with a detection limit down to a single molecule is achieved using a photoreduction-assisted cycle inside a 20-nm gel electrolyte nanoball at the tip of a *** the basis of the electrochemical oxidation of Ru(bpy)_(3)^(2+)into Ru(bpy)33+followed by the reduction of Ru(bpy)_(3)^(3+)into Ru(bpy)_(3)^(2+)by photogenerated isopropanol radicals,a charge of 1.5 fC is obtained from the cycling electron transfers involving one Ru(bpy)_(3)^(2+/3+)*** using the nanopipette to scan the cellular membrane modified with Ru(bpy)_(3)^(2+)-tagged antibody,the morphology of the cell membrane and the distribution of carcinoembryonic antigen(CEA)on the membrane are electrochemically visualized with a spatial resolution of 14 *** resultant stereoscopic image reveals more CEA on membrane protrusions,providing direct evidence to support easy access of membrane CEA to intravenous *** breakthrough in single-molecule electrochemistry at the cellular level leads to the establishment of high-resolution 3-dimensional single-cell electrochemical microscopy,offering an alternative strategy to remedy the imperfection of stereoscopic visualization in optical microscopes.

关键词： stereoscopic imaging electrochemical oxidation plasma membrane photoreduction assisted electrochemistry single molecules stereoscopic microscopy

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Tungsten oxide/nitrogen-doped carbon nanotubes composite catalysts for enhanced redox kinetics in lithium-sulfur batteries

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Chinese Journal of chemical engineering 2024年第3期67卷 58-67页

作者： Deqing He Zihao Xie Qian Yang Wei Wang Chao Su School of Energy and Power Jiangsu University of Science and TechnologyZhenjiang 212100China State Key Laboratory of Materials-Oriented Chemical Engineering College of Chemical EngineeringNanjing Tech UniversityNanjing 211816China

The sluggish redox kinetics of polysulfides in lithium-sulfur(Li-S)batteries are a significant obstacle to their widespread adoption as energy storage ***,recent studies have shown that tungsten oxide(WO_(3))can facilitate the conversion kinetics of polysulfides in Li-S ***,we fabricated host materials for sulfur using nitrogen-doped carbon nanotubes(N-CNTs)and WO_(3).We used low-cost components and simple procedures to overcome the poor electrical conductivity that is a disadvantage of metal *** composites of WO_(3) and N-CNTs(WO_(3)/N-CNTs)create a stable framework structure,fast ion diffusion channels,and a 3D electron transport network during electrochemical reaction *** a result,the WO_(3)/N-CNT-Li2S6 cathode demonstrates high initial capacity(1162 mA·h·g^(-1) at 0.5℃),excellent rate performance(618 mA·h·g^(-1) at 5.5℃),and a low capacity decay rate(0.093%up to 600 cycles at 2℃).This work presents a novel approach for preparing tungsten oxide/carbon composite catalysts that facilitate the redox kinetics of polysulfide conversion.

关键词： Li-S batteries Composites Ion diffusion channels 3D electron transport network Redox kinetics

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Ionic porous polyamide derived N-doped carbon towards highly selective electroreduction of CO_(2)

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Chinese Journal of chemical engineering 2023年第3期55卷 212-221页

作者： Mingdong Sun Dongxin Pan Tingting Ye Jing Gu Yu Zhou Jun Wang State Key Laboratory of Materials-Oriented Chemical Engineering College of Chemical EngineeringNanjing Tech UniversityNanjing 210009China School of Chemistry and Chemical Engineering Anhui University of TechnologyMaanshan 243002China

Electrochemical CO_(2) reduction reaction(CO_(2) RR) has attracted growing attention in energy storage and sustainable production of fuels and chemicals. N-doped carbon materials are preferred metal-free electrocatalysts, but it remains one challenge to finely engineer the active sites and porosity. Herein, we demonstrated that ionic porous polyamides were a kind of versatile precursors to prepare functional carbon materials in a one-step pyrolysis process. The polyamide precursors allowed the maintenance of abundant N species at high temperatures. The existence of ionic moieties and large specific surface area of the precursors promoted the formation of larger porosity carbon with a large specific surface area and sufficient active graphitic-N species by controlling the pyrolysis temperature. The catalyst was highly selective in the CO_(2) RR to produce CO with a maximum Faraday efficiency above 99%, attributable to the improved mass transfer in a large porosity system. This work shows that ionic polyamides are promising carbon precursors for the fabrication of metal-free electrocatalysts for CO_(2) RR.

关键词： Carbon dioxide Electrochemistry Reduction Ionic mesoporous polyamide N-doped carbon material

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Effects of orientation on the fatigue crack growth behaviors of the ZK60 magnesium alloy in air and PBS

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Journal of Magnesium and Alloys 2024年第1期12卷 281-294页

作者： Jiaqi Hu Zheng Liu Zuoliang Ning Hong Gao School of Chemical Engineering and Technology Tianjin UniversityTianjin 300072China Tianjin Key Laboratory of Chemical Process Safety and Equipment Technology Tianjin 300072China

Strong anisotropic corrosion and mechanical properties caused by specimen orientations greatly limit the applications of wrought magnesium *** investigate the influences of specimen orientation,the corrosion tests and(corrosion)fatigue crack growth tests were *** rolled and transverse surfaces of the materials show distinct corrosion rate differences in the stable corrosion stage,but the truth is the opposite for the initial stage of *** air,specimen orientations have a significant influence on the plastic deformation mechanisms near the crack tip,which results in different fatigue fracture surfaces and cracking *** with R-T specimens,N-T specimens show a slower fatigue crack growth(FCG)rate in air,which can be attributed to crack closure effects and deformation twinning near the crack *** corrosion environment will not significantly change the main plastic deformation mechanisms for the same type of ***,the FCG rate in phosphate buffer saline(PBS)is one order of magnitude higher than that in air,which is caused by the combined effects of hydrogen-induced cracking and anodic *** to the similar corrosion rates at crack tips,the specimens with different orientations display close FCG rates in PBS.

关键词： Magnesium alloy Orientation Corrosion Fatigue crack growth

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CO hydrogenation conversion driven by micro-environments of active sites over iron carbide catalysts

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Green Energy & Environment 2025年第2期10卷 367-373页

作者： Nan Song Xingxing Li Ebtihal Abograin Wenyao Chen Junbo Cao Jing Zhang De Chen Xuezhi Duan Xinggui Zhou State Key Laboratory of Chemical Engineering East China University of Science and Technology130 Meilong RoadShanghai200237China Department of Chemical Engineering Norwegian University of Science and TechnologyTrondheim7491Norway

Essentially clearing the structure-activity relationship between iron carbide catalysts involving multiple active centers to understand the reaction mechanism of CO hydrogenation conversion process is still a great ***,two main micro-environment factors,namely electronic properties and geometrical effects were found to have an integrated effect on the mechanism of CO hydrogenation conversion,involving active sites on multiple crystal *** Bader charge of the surface Fe atoms on the active sites had a guiding effect on the CO activation pathway,while the spatial configuration of the active sites greatly affected the energy barriers of CO *** the defective surfaces were more conducive to CO activation,the defective sites were not the only sites to dissociate CO,as CO always tended to dissociate in a wider *** synergistic effect of the micro-environment also occurred during the CO conversion *** C atoms on relatively flat configurations were more likely to form methane,while the electronic properties of the active sites could effectively describe the C-C coupling process,as well as distinguish the coupling mechanisms.

关键词： Micro-environment CO hydrogenation conversion Electronic property Local environment Synergistic effect

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Flexible polyphosphazene nanocomposite films: Enhancing stability and luminescence of CsPbBr_(3) perovskite nanocrystals

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Chinese chemical Letters 2025年第4期36卷 455-460页

作者： Husitu Lin Shuangkun Zhang Dianfa Zhao Yongkang Wang Wei Liu Fan Yang Jianjun Liu Dongpeng Yan Zhanpeng Wu State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029China Beijing Key Laboratory of Energy Conversion and Storage Materials College of ChemistryBeijing Normal UniversityBeijing 100875China State Key Laboratory of Chemical Resource Engineering Beijing University of Chemical TechnologyBeijing 100029China School of Chemistry&Chemical Engineering and Environmental Engineering Weifang UniversityWeifang 261061China

Polyphosphazene with phenoxy or 4-ester phenoxy as pendent groups are demonstrated as both ligands and host matrices for CsPbBr_(3) perovskite nanocrystals(NCs). These polymers produced fiexible nanocomposite films with excellent NCs dispersion, optical transparency and stability in various extreme conditions. Both films remained stable even after 30 days of air storage. CsPbBr_(3) /poly[bis(phenoxy phosphazene)](PBPP) delivered better air and light stability, and CsPbBr_(3) /poly[bis(4-esterphenoxy)phosphazene](PBEPP) exhibited superior water and heat resistance. CsPbBr_(3) /PBEPP showed a greater increase in fiuorescence intensity under 365 nm UV light and demonstrated a 10% luminescence increase after 96 h of water immersion and even at high temperature(150℃). These findings thus provide new insight into fiexible luminescent CsPbBr_(3) films with high stability in optoelectronic applications.

关键词： Polyphosphazene CsPbBr_(3) Quantum dots Encapsulation Luminescent properties High stability

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Nano-enabled solar driven-interfacial evaporation:Advanced design and opportunities

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Nano Research 2023年第5期16卷 6015-6038页

作者： Xin Zhao Xiangtong Meng Hongqi Zou Yanjun Zhang Yangjun Ma Yadong Du Yuan Shao Jun Qi Jieshan Qiu State Key Laboratory of Organic–Inorganic Composites State Key Laboratory of Chemical Resource EngineeringCollege of Chemical EngineeringBeijing University of Chemical TechnologyBeijing 100029China Guangxi key Laboratory of Green Chemical Materials and Safety Technology Beibu Gulf UniversityQinzhou 535011China

Solar-driven interfacial evaporation(SDIE)is emerging as a promising pathway to solving the worldwide water shortage and water ***(e.g.,plasmonic metals,inorganic/organic semiconductors,and carbon nanomaterials)and related nanochemistry have attracted increasing attention for the solar-to-vapor process in terms of broadband absorption,electronic structure adjustment,and surface/interface chemistry ***,the assembly of nanomaterials can contribute to the mass transfer,heat management,and enthalpy regulation of water during solar *** date,numerous nano-enabled materials and structures have been developed to improve the solar absorption,heat management(i.e.,heat confinement and heat transfer),and water management(i.e.,activation,evaporation,and replenishment).In this review,we focus on a systematical summary about the composition and structure engineering of nanomaterials in SDIE,including size and morphology effects,nanostructure optimizations,and structure-property relationship *** review also surveys recent advances in nanochemistry(e.g.,preparation chemistry and structural chemistry)deployed to conceptual design of ***,the key challenges and future perspectives of nanomaterials for solar evaporation are *** review aims at providing guidance for the design and construction of nanomaterials for high-efficiency SDIE on the basis of the aspects of materials science and chemical engineering.

关键词： nanomaterials nanochemistry solar-driven interfacial evaporation solar-to-heat conversion light/heat management water activation

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Hierarchical metal-peptide assemblies with chirality-encoded spiral architecture and catalytic activity

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Science China Chemistry 2023年第1期66卷 228-241页

作者： Jiayu Liu Jiaxing Zhang Liwei Zhang Yuefei Wang Hao Wei Yuhe Shen Jiwei Min Xi Rong Wei Qi Rongxin Su Zhimin He School of Chemical Engineering and Technology State Key Laboratory of Chemical EngineeringTianjin UniversityTianjin 300072China Collaborative Innovation Center of Chemical Science and Engineering(Tianjin) Tianjin 300072China Tianjin Key Laboratory of Membrane Science and Desalination Technology Tianjin 300072China

We report the coordination assembly of the ferrocene-diphenylalanine(Fc-FF)with divalent copper ions(Cu^(2+))into metalpeptide assemblies(MPAs)with hierarchical spiral *** MPA particles are composed of helically organized nanofibers which can be correlated to the logarithmic *** MPAs are hierarchically porous with abundant Fc and Cu2+active sites and show much higher catalytic activity than natural laccase toward the decolorization ***,a series of hierarchical structures of the MPAs can be synthesized by controlling the temperature and enantiomeric excess(ee).The peptide enantiomers with higher ee values will self-assemble into highly complex and ordered structures,which show higher surface area and porosity and thus enhanced catalytic activity compared with those assembled by peptides with lower ee *** results provide new insights into the vital role of chirality in directing the self-assembly of biomolecules into highly ordered complex functional structures.

关键词： peptide metal coordination spiral particles chirality catalysis

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Efficient continuous synthesis of 2-hydroxycarbazole and 4-hydroxycarbazole in a millimeter scale photoreactor

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Chinese chemical Letters 2024年第4期35卷 399-403页

作者： Zhixiang Li Zhirong Yang Chang Yao Bin Wu Gang Qian Xuezhi Duan Xinggui Zhou Jing Zhang State Key Laboratory of Chemical Engineering East China University of Science and TechnologyShanghai 200237China School of Chemical Engineering Zhengzhou UniversityZhengzhou 450001China

2-Hydroxycarbazole and 4-hydroxycarbazole are important chemicals with extensive applications in optoelectronic materials and pharmaceutical *** of the art yield of 2-hydroxycarbazole is~30%and the reaction time is typically in hours or ***,we developed a green route for the continuous and high-throughput synthesis of 2-hydroxycarbazole and 4-hydroxycarbazole via photochemical intramolecular cyclization of 3–hydroxy-2–chloro-diphenylamine using a self-designed millimeter scale photoreactor,which was designed based on sizing-up and numbering-up strategies for a decent liquid holdup(6.8 m L)and fabricated via femtosecond laser engraving *** photochemical synthesis was carried out continuously under the illumination of 365 nm UV-LED with dimethyl sulfoxide as solvent and potassium t-butoxide as *** was found that under optimized conditions a 2-hydroxycarbazole yield of 31.6%and a 4-hydroxycarbazole yield of 11.1%were obtained with a residence time of 1 *** to semibatch operations,the reaction time was shortened by 1–2 orders of *** a result,a throughput of 11.3 g/day 2-hydroxycarbazole and 4.0 g/day 4-hydroxycarbazole can be achieved from the *** was proposed that the short reaction time and high product yield are resulted from higher photon transfer rates and more uniform photon distribution provided by the millimeter scale photoreactor,which enhances the reaction rates and mitigates overreaction.

关键词： Millimeter scale reactor 2-Hydroxycarbazole Photochemistry UV-LED Process intensification

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