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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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“In-N-out” design enabling high-content triethyl phosphate-based non-flammable and high-conductivity electrolytes for lithium-ion batteries

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Science China Chemistry 2024年第2期67卷 724-731页

作者： Mengchuang Liu Fenfen Ma Zicheng Ge Ziqi Zeng Qiang Wu Hui Yan Yuanke Wu Sheng Lei Yanli Zhu Shijie Cheng Jia Xie State Key Laboratory of Advanced Electromagnetic Engineering and Technology School of Electrical and Electronic EngineeringHuazhong University of Science and TechnologyWuhan430074China School of Chemistry and Chemical Engineering Huazhong University of Science and TechnologyWuhan430074China GuSu Laboratory of Materials Suzhou215123China Institute of Metal Research Chinese Academy of SciencesShenyang110000China State Key Laboratory of Explosion Science and Technology Beijing Institute of TechnologyBeijing100081China

Safety issues related to flammable electrolytes in lithium-ion batteries(LIBs) remain a major challenge for their extended *** use of non-flammable phosphate-based electrolytes has proved the validity in inhibiting the combustion of ***,the strong interaction between Li^(+) and phosphate leads to a dominant solid electrolyte interphase(SEI) with limited electronic shielding,resulting in the poor Li^(+) intercalation at the graphite(Gr) anode when using high-phosphate-content *** mitigate this issue and improve Li^(+) insertion,we propose an “In-N-Out” strategy to render phosphates “noncoordinative”.By employing a combination of strongly polar solvents for a “block effect” and weakly polar solvents for a “drag effect”,we reduce the Li^(+)–phosphate *** a result,phosphates remain in the electrolyte phase(“In”),minimizing their impact on the incompatibility with the Gr electrode(“Out”).We have developed a non-flammable electrolyte with high triethyl phosphate(TEP) content(>60 wt.%),demonstrating the excellent ion conductivity(5.94 mS cm^(-1) at 30 ℃) and reversible Li^(+) intercalation at a standard concentration(~1 mol L^(-1)).This approach enables the manipulation of multiple electrolyte functions and holds the promise for the development of safe electrochemical energy storage systems using non-flammable electrolytes.

关键词： lithium-ion batteries graphite anode high-phosphate-content electrolytes non-flammable electrolyte excellent ion conductivity standard concentration

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In situ confined vertical growth of Co_(2.5)Ni_(0.5)Si_(2)O_(5)(OH)_(4)nanoarrays on rGO for an efficient oxygen evolution reaction

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Nano Materials Science 2023年第4期5卷 351-360页

作者： Yang Mu Xiaoyu Pei Yunfeng Zhao Xueying Dong Zongkui Kou Miao Cui Changgong Meng Yifu Zhang State Key Laboratory of Fine Chemicals School of Chemical EngineeringDalian University of TechnologyDalian116024China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan430070China

Rational design of oxygen evolution reaction(OER)catalysts at low cost would greatly benefit the *** advantage of earth-abundant elements Si,Co and Ni,we produce a unique-structure where cobalt-nickel silicate hydroxide[Co_(2.5)Ni_(0.5)Si_(2)O_(5)(OH)_(4)]is vertically grown on a reduced graphene oxide(rGO)support(CNS@rGO).This is developed as a low-cost and prospective OER *** to cobalt or nickel silicate hydroxide@rGO(CS@rGO and NS@rGO,respectively)nanoarrays,the bimetal CNS@rGO nanoarray exhibits impressive OER performance with an overpotential of 307 mV@10 mA cm^(-2).This value is higher than that of CS@rGO and NS@*** CNS@rGO nanoarray has an overpotential of 446 mV@100 mA cm^(-2),about 1.4 times that of the commercial RuO_(2)*** achieved OER activity is superior to the state-of-the-art metal oxides/hydroxides and their *** vertically grown nanostructure and optimized metal-support electronic interactions play an indispensable role for OER performance improvement,including a fast electron transfer pathway,short proton/electron diffusion distance,more active metal centers,as well as optimized dualatomic electron *** advantage of interlay chemical regulation and the in-situ growth method,the advanced-structural CNS@rGO nanoarrays provide a new horizon to the rational and flexible design of efficient and promising OER electrocatalysts.

关键词： Co_(2.5)Ni_(0.5)Si_(2)O_(5)(OH)_(4)@rGO Vertical grown nanoarrays Geometric and electronic structure regulation Metal-support interactions Oxygen evolution reaction

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Dual-Functional Organotelluride Additive for Highly Efficient Sulfur Redox Kinetics and Lithium Regulation in Lithium–Sulfur Batteries

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Energy & Environmental Materials 2023年第3期6卷 126-133页

作者： Wei Zhang Fenfen Ma Qiang Wu Ziqi Zeng Wei Zhong Shijie Cheng Xin Chen Jia Xie State Key Laboratory of Advanced Electromagnetic Engineering and Technology School of Electrical and Electronic EngineeringHuazhong University of Science and TechnologyWuhan 430074China GuSu Laboratory of Materials SuzhouJiangsu 215123China State Key Laboratory of Materials Processing and Die&Mould Technology School of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhan 430074China

High energy density and low cost made lithium–sulfur(Li–S)batteries appealing for the next-generation energy storage ***,their commercial viability is seriously challenged by serious polysulfide shuttle effect,sluggish sulfur kinetics,and uncontrollable dendritic Li ***,a dual-functional electrolyte additive,diphenyl ditelluride(DPDTe)is reported for Li–S *** sulfur cathodes,DPDTe works as a redox mediator to accelerate redox kinetics of sulfur,in which Te radical-mediated catalytic cycle at the solid–liquid interface contributes significantly to the whole *** lithium anodes,DPDTe can react with lithium metal to form a smooth and stable organic–inorganic hybrid solid-electrolyte interphase(SEI),enabling homogeneous lithium deposition for suppressing dendrite ***,the Li–S battery with DPDTe exhibits remarkable cycling stability and superb rate capability,with a high capacity up to 1227.3 mAh g^(-1)and stable cycling over 300 ***,a Li–S pouch cell with DPDTe is evaluated as the proof of *** work demonstrates that organotelluride compounds can be used as functional electrolyte additives and offers new insights and opportunities for practical Li–S batteries.

关键词： electrolyte additive Li anode Li2 S deposition Li–S battery sulfur kinetics

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A machine learning method approach for designing novel high strength and plasticity metastable β titanium alloys

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Progress in Natural Science:Materials International 2025年第1期35卷 156-165页

作者： Zhiduo Liu Haoyu Zhang Shuai Zhang Jun Cheng Yixuan He Ge Zhou Jiawei Liu Suping Song Lijia Chen School of Materials Science and Engineering Shenyang University of Technology Shenyang Key Laboratory of Advanced Structural Materials and Applications Shenyang University of Technology Northwest Institute for Nonferrous Metal Research Shaanxi Key Laboratory of Biomedical Metal Materials State Key Laboratory of Solidification Processing Northwestern Polytechnical University Ansteel Group Automation Co. Ltd

In order to improve efficiency and reduce costs, four machine learning models were established for the design of metastable β titanium alloys, including the Adaboost model, the LightGBM model, the Voting model, and the Stacking model. The accuracy of these models was evaluated, and all models exhibited excellent accuracy for tensile strength, yield strength, and elongation. The values of R-squared coefficients（R2） all greater than *** them, the LightGBM model showed the highest accuracy, with relatively smallest values of mean absolute error（MAE） and root mean square error（RMSE） and relatively largest value of R2. To further verify the accuracy of the model, a metastable β titanium alloy Ti-5.5Cr-5Al-4Mo-3Nb-2Zr was designed by the LightGBM model. The predicted values of the alloy's tensile strength, yield strength, and elongation under three heat treatment processes were in high agreement with the experimental values. The alloy exhibited optimal strength-plasticity matching after undergoing a solution treatment at 850°C for 0.5 h, followed by aging at 650°C for 8 h, with a tensile strength of 1317 MPa, an elongation of 11.17 %, and a strength-plasticity product of 14.711 GPa·%.

关键词： Machine learning Metastable β titanium alloy Microstructure Plasticity Strength

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In-situ observation and analysis of high temperature behavior of carbides in GCr15 bearing steel by confocal laser scanning microscopy

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Journal of Iron and Steel Research International 2025年第2期32卷 409-417页

作者： Jun Ren Yue Teng Xiang Liu Xi Xu Hui-gai Li Ke Han Qi-jie Zhai State Key Laboratory of Advanced Special Steel and Shanghai Key Laboratory of Advanced Ferrometallurgy and School of Materials Science and Engineering Shanghai UniversityShanghai 200444China Center for Advanced Solidification Technology(CAST) School of Materials Science and EngineeringShanghai UniversityShanghai 200444China Ansteel Group Iron and Steel Research Institute Anshan 114000LiaoningChina National High Magnetic Field Laboratory Florida State UniversityTallahasseeFL 32310USA

The high-temperature dissolution behavior of primary carbides in samples taken from GCr15 continuous-casting bloom was observed in-situ by confocal laser scanning *** were fitted to the dissolution kinetics of primary carbides during either heating or *** of carbides proceeded in three stages(fast→slow→faster)as either temperature or holding time was *** the heating process and during the first and third stages of the soaking process,the original size of the carbides determined the steepness of the slope,but during the middle(“slow”)stage of the soaking process,the slope remained *** initial size of the carbides varied greatly,but their final dissolution temperature fell within the narrow range of 1210-1235℃,and the holding time remained within 50 *** analysis was used to study the morphological characteristics of small and medium-sized carbides during the dissolution *** to changes in the fractal dimension before and after soaking,the carbides tended to evolve towards a more regular morphology.

关键词： Bearing steel High-temperature confocal laser scanning microscope In-situ observation Primary carbide Fractal analysis

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High-temperature creep rupture behavior of dissimilar welded joints of RAFM steel and 316L steel by friction stir welding

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Journal of Iron and Steel Research International 2024年第10期31卷 2438-2447页

作者： Xin Ji Bin He Wei Guan Chen-xi Liu Hui-jun Li Lei Cui Yong-chang Liu Tianjin Key Laboratory of Advanced Joining Technology School of Materials Science and EngineeringTianjin UniversityTianjin300354China State Key Lab of Hydraulic Engineering Simulation and Safety School of Materials Science and EngineeringTianjin UniversityTianjin300350China

Creep rupture of the reduced activation ferritic/martensitic(RAFM)steel and 316L steel dissimilar joint by friction stir welding was *** creep rupture time of the dissimilar joint was 1941 h at 600℃/100 MPa and 120 h at 650℃/100 *** creep fracture occurred in heat affect zone(HAZ)of RAFM steel side where coarse Laves phase was *** formation and coarsening of the Laves phase particles in HAZ of RAFM steel side were the main reasons that caused the creep fracture of the dissimilar *** Laves phase particles nucleated adjacent to the large M_(23)C_(6) particles at the grain boundaries where W element segregated and grew fast during creep *** large Laves phase would deteriorate the pinning effect of M_(23)C_(6) carbides and weaken the solid solution strengthening ***,the size of the Laves phase in HAZ of RAFM steel side was bigger than that in stir zone of RAFM steel *** reasons explain the creep fracture in HAZ of RAFM steel side of dissimilar joint.

关键词： Creep behavior Dissimilar joint Friction stir welding Laves phase M23C6 carbide

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Preparation of ultra-high ductility and high strength Mg-Sn-Zn-Zr alloy by differential thermal ECAP(DT-ECAP)induced heterogeneous structure

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Journal of Materials Science & technology 2024年第32期199卷 222-245页

作者： Tianshui Zhou Bing Wang Yaqin Li Shiwen Hu Xiaoqiang Li Dexue Liu State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals Lanzhou University of TechnologyLanzhou 730050China School of Materials Science and Engineering Lanzhou University of TechnologyLanzhou 730050China

Developing high-ductility magnesium(Mg)alloys has become an imminent issue for their wide *** this work,a new Mg-Sn-Zn-Zr alloy with ultra-high ductility(elongation,*** 40%)and high ultimate tensile strength(UTS,~309-354 MPa)was prepared by a novel differential thermal equal-channel angular pressing(DT-ECAP).Heterogeneous structures,including bimodal grain structures and in-homogeneous distribution of second phases composed of banded structure and particle free zone(PFZ),were induced by DT-ECAP *** on the results of electron backscatter diffraction(EBSD),trans-mission electron microscopy(TEM),high-resolution TEM(HRTEM),and selected area electron diffraction(SAED),the bimodal grain structure originated from incomplete dynamic recrystallization(DRX)domi-nated by Zener pinning,strain-induced grain boundary migration(SIBM)and the limitation of polycrys-tallization due to lower dislocation ***,the bimodal distribution of second phases was highly associated with the defect density and initial *** importantly,the enhanced strength of DT-ECAPed alloys can be primarily attributed to hetero-deformation induced(HDI)strengthening,grain boundary strengthening,and precipitation ***,HDI hardening,texture weakening or randomizing activation of non-basal slip,high density of dislocations in sub-structures,and twining in-duced superior work-hardening effect,which was highly responsible for the ultra-high ductility in sixth pass(6P)*** current work provides a novel DT-ECAP process for inducing heterogeneous structure and offers beneficial insight into the development of ultra-high ductility and high strength for rare-earth-free Mg alloys via a combination of HDI strengthening and hardening and other vital mechanisms.

关键词： DT-ECAP process Heterogeneous structures HDI strengthening and hardening Mechanical properties Mg-Sn-Zn-Zr alloy

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Research status of crack problem in laser brazing diamond

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Journal of Iron and Steel Research International 2024年第10期31卷 2329-2343页

作者： Hong-tao Zhu Jian Qin Wei-min Long Xin-yi Song Pei-yao Jing State Key Laboratory of Advanced Brazing Filler Metals&Technology Zhengzhou Research Institute of Mechanical Engineering Co.Ltd.Zhengzhou450001HenanChina

Diamond tools have been widely used in national defense military,automobile manufacturing,resource exploitation and other *** brazing diamond technology is often applied to the preparation of diamond ***,the formation and expansion of cracks in the process of laser brazing diamond seriously affect the mechanical properties of diamond *** order to solve the crack problem of laser brazing diamond,many scholars are committed to the research on improving the solder,optimizing the laser process parameters,improving the laser brazing equipment,optimizing the design of joint form,and developing ultrasonic-assisted laser brazing technology,*** studies have achieved certain *** at the research status of laser brazing diamond crack problem,the crack characteristics of brazing diamond are firstly introduced,and the formation reasons of laser brazing diamond crack are ***,the elemental characteristics of brazing filler metals used in brazing diamond are *** influences of Ni-Cr and Ag-Cu-Ti alloy solder and laser process parameters on the crack problem are ***,the solutions to the crack problem by scholars at home and abroad in recent years are summarized,and the future research directions to solve crack problem are prospected.

关键词： Diamond tool Laser brazing Crack problem Process parameter Solder alloy Crack characteristics

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Photo-responsive Carboxymethyl Chitosan/Laponite Hydrogel as a Potential Spinal Cord Injury Scaffold:Characterization and Cytocompatibility Study

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Journal of Wuhan University of technology(Materials Science) 2024年第6期39卷 1628-1636页

作者： Jayanti Parajuli LI Yongtao CHANG Likun YE Liyuan HAN Yingchao YIN Yixia State Key Laboratory of Advanced Technology for Material Synthesis and Processing Wuhan University of TechnologyWuhan 430070China Biomedical Materials and Engineering Research Center of Hubei Province Wuhan University of TechnologyWuhan 430070China

We synthesized photo-responsive carboxymethyl chitosan(CMC-MA)via free radical polymerization and utilized nanoclay laponite(LAP)as an inorganic crosslinking agent to develop an injectable and 3D-printable CMC-MA/LAP *** determined the optimal ratio of 2.5 w/v%CMC-MA/7.5 w/v%LAP based on injection molding,compression modulus,swelling properties,rheological properties,and 3D printing properties of the hydrogel ***-vitro cytocompatibility experiments showed that both CMC-MA and CMC-MA/LAP hydrogel had no inhibitory effect on cell proliferation and can promote cell growth when cultured on the surface of the hydrogel ***,the hydrogel containing LAP particles significantly facilitated cell adhesion(>60%)compared with the hydrogel without LAP(20%).Our findings demonstrate that the CMC-MA/LAP hydrogel has great potential for tissue repair in neural tissue engineering.

关键词： neural injectable hydrogels spinal cord injury CMC-MA/LAP hydrogel cytocompatibility

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