This paper presents a cloud-based data-driven design optimization system,named DADOS,to help engineers and researchers improve a design or product easily and efficiently.DADOS has nearly 30 key algorithms,including th...This paper presents a cloud-based data-driven design optimization system,named DADOS,to help engineers and researchers improve a design or product easily and efficiently.DADOS has nearly 30 key algorithms,including the design of experiments,surrogate models,model validation and selection,prediction,optimization,and sensitivity analysis.Moreover,it also includes an exclusive ensemble surrogate modeling technique,the extended hybrid adaptive function,which can make use of the advantages of each surrogate and eliminate the effort of selecting the appropriate individual surrogate.To improve ease of use,DADOS provides a user-friendly graphical user interface and employed flow-based programming so that users can conduct design optimization just by dragging,dropping,and connecting algorithm blocks into a workflow instead of writing massive code.In addition,DADOS allows users to visualize the results to gain more insights into the design problems,allows multi-person collaborating on a project at the same time,and supports multi-disciplinary optimization.This paper also details the architecture and the user interface of DADOS.Two examples were employed to demonstrate how to use DADOS to conduct data-driven design optimization.Since DADOS is a cloud-based system,anyone can access DADOS at www.dados.com.cn using their web browser without the need for installation or powerful hardware.展开更多
Increasing the thrust-weight ratio of aeroengines requires development of high-strength and stable high-temperature materials. A data-driven design of Ni-based turbine disc superalloys is performed to improve the yiel...Increasing the thrust-weight ratio of aeroengines requires development of high-strength and stable high-temperature materials. A data-driven design of Ni-based turbine disc superalloys is performed to improve the yield strength to reach the target. Through first-principles calculations determining the design superalloy system, the theoretical models and Calculation of Phase Diagram (CALPHAD) screening compositions, and machine learning extrapolating prediction, 14 compositions are selected from 2,865,039 composition combinations. Ni-17Cr-8Co-1Mo-1W-6Al-3Ti-1Nb-1Ta is selected to verify the design accuracy. Experimental tests prove that the designed alloy has trade-offs of microstructure with satisfying design targets, and then, the yield strength is higher in the designed alloy than in commercial superalloys, reaching 728 MPa at 850 ℃. A scheme for increasing the performance of the designed alloy is proposed by discussing the strengthening mechanisms, machine learning process, and alloying chemistry effect. The cross-scale data-driven design is regarded as an accurate and efficient way to design novel high-strength Ni-based turbine disc superalloys, whose significance is the obvious reduction of trial-and-error tests.展开更多
The reliable operation of high-speed wire rod finishing mills is crucial in the steel production enterprise.As complex system-level equipment,it is difficult for high-speed wire rod finishing mills to realize fault lo...The reliable operation of high-speed wire rod finishing mills is crucial in the steel production enterprise.As complex system-level equipment,it is difficult for high-speed wire rod finishing mills to realize fault location and real-time monitoring.To solve the above problems,an expert experience and data-driven-based hybrid fault diagnosis method for high-speed wire rod finishing mills is proposed in this paper.First,based on its mechanical structure,time and frequency domain analysis are improved in fault feature extraction.The approach of combining virtual value,peak value with kurtosis value index,is adopted in time domain analysis.Speed adjustment and side frequency analysis are proposed in frequency domain analysis to obtain accurate component characteristic frequency and its corresponding sideband.Then,according to time and frequency domain characteristics,fault location based on expert experience is proposed to get an accurate fault result.Finally,the proposed method is implemented in the equipment intelligent diagnosis system.By taking an equipment fault on site,for example,the effectiveness of the proposed method is illustrated in the system.展开更多
The reconfigurable chip,which integrates the advantages of high performance,high flexibility,high parallelism,low power consumption,and low cost,has achieved rapid development and wide application.Generally,the contro...The reconfigurable chip,which integrates the advantages of high performance,high flexibility,high parallelism,low power consumption,and low cost,has achieved rapid development and wide application.Generally,the control part and the computing part of algorithm is accelerated based on different reconfigurable architectures,but it is difficult to obtain overall performance improvement.For improving efficiency of reconfigurable structure both for the control part and the computing part,a hybrid of instruction-driven and data-driven self-reconfigurable cell array is proposed.On instruction-driven mode,processing element(PE)works like a reduced instruction set computer(RSIC)machine,which is mainly for the control part of algorithm.On data-driven mode,data is calculated by flowing between the preconfigured PEs,which is mainly for the computing of algorithm.For verifying the efficiency of architecture,some high-efficiency video coding(HEVC)video compression algorithms are implemented on the proposed architecture.The proposed architecture has been implemented on Xilinx FPGA Virtex UltraScale VU440 develop board.The same circuitry is able to run at75 MHz.Compared with the architecture that only supports instruction-driven,the proposed architecture has better calculation efficiency.展开更多
Zinc-air batteries(ZABs)are promising energy storage systems because of high theoretical energy density,safety,low cost,and abundance of zinc.However,the slow multi-step reaction of oxygen and heavy reliance on noble-...Zinc-air batteries(ZABs)are promising energy storage systems because of high theoretical energy density,safety,low cost,and abundance of zinc.However,the slow multi-step reaction of oxygen and heavy reliance on noble-metal catalysts hinder the practical applications of ZABs.Therefore,feasible and advanced non-noble-metal elec-trocatalysts for air cathodes need to be identified to promote the oxygen catalytic reaction.In this review,we initially introduced the advancement of ZABs in the past two decades and provided an overview of key developments in this field.Then,we discussed the work-ing mechanism and the design of bifunctional electrocatalysts from the perspective of morphology design,crystal structure tuning,interface strategy,and atomic engineering.We also included theoretical studies,machine learning,and advanced characterization technologies to provide a comprehensive understanding of the structure-performance relationship of electrocatalysts and the reaction pathways of the oxygen redox reactions.Finally,we discussed the challenges and prospects related to designing advanced non-noble-metal bifunctional electrocatalysts for ZABs.展开更多
Since the discovery of enzyme-like activity of Fe3O4 nanoparticles in 2007,nanozymes are becoming the promising substitutes for natural enzymes due to their advantages of high catalytic activity,low cost,mild reaction...Since the discovery of enzyme-like activity of Fe3O4 nanoparticles in 2007,nanozymes are becoming the promising substitutes for natural enzymes due to their advantages of high catalytic activity,low cost,mild reaction conditions,good stability,and suitable for large-scale production.Recently,with the cross fusion of nanomedicine and nanocatalysis,nanozyme-based theranostic strategies attract great attention,since the enzymatic reactions can be triggered in the tumor microenvironment to achieve good curative effect with substrate specificity and low side effects.Thus,various nanozymes have been developed and used for tumor therapy.In this review,more than 270 research articles are discussed systematically to present progress in the past five years.First,the discovery and development of nanozymes are summarized.Second,classification and catalytic mechanism of nanozymes are discussed.Third,activity prediction and rational design of nanozymes are focused by highlighting the methods of density functional theory,machine learning,biomimetic and chemical design.Then,synergistic theranostic strategy of nanozymes are introduced.Finally,current challenges and future prospects of nanozymes used for tumor theranostic are outlined,including selectivity,biosafety,repeatability and stability,in-depth catalytic mechanism,predicting and evaluating activities.展开更多
Metal additive manufacturing(AM)has been extensively studied in recent decades.Despite the significant progress achieved in manufacturing complex shapes and structures,challenges such as severe cracking when using exi...Metal additive manufacturing(AM)has been extensively studied in recent decades.Despite the significant progress achieved in manufacturing complex shapes and structures,challenges such as severe cracking when using existing alloys for laser powder bed fusion(L-PBF)AM have persisted.These challenges arise because commercial alloys are primarily designed for conventional casting or forging processes,overlooking the fast cooling rates,steep temperature gradients and multiple thermal cycles of L-PBF.To address this,there is an urgent need to develop novel alloys specifically tailored for L-PBF technologies.This review provides a comprehensive summary of the strategies employed in alloy design for L-PBF.It aims to guide future research on designing novel alloys dedicated to L-PBF instead of adapting existing alloys.The review begins by discussing the features of the L-PBF processes,focusing on rapid solidification and intrinsic heat treatment.Next,the printability of the four main existing alloys(Fe-,Ni-,Al-and Ti-based alloys)is critically assessed,with a comparison of their conventional weldability.It was found that the weldability criteria are not always applicable in estimating printability.Furthermore,the review presents recent advances in alloy development and associated strategies,categorizing them into crack mitigation-oriented,microstructure manipulation-oriented and machine learning-assisted approaches.Lastly,an outlook and suggestions are given to highlight the issues that need to be addressed in future work.展开更多
Electrolyte design holds the greatest opportunity for the development of batteries that are capable of sub-zero temperature operation.To get the most energy storage out of the battery at low temperatures,improvements ...Electrolyte design holds the greatest opportunity for the development of batteries that are capable of sub-zero temperature operation.To get the most energy storage out of the battery at low temperatures,improvements in electrolyte chemistry need to be coupled with optimized electrode materials and tailored electrolyte/electrode interphases.Herein,this review critically outlines electrolytes’limiting factors,including reduced ionic conductivity,large de-solvation energy,sluggish charge transfer,and slow Li-ion transportation across the electrolyte/electrode interphases,which affect the low-temperature performance of Li-metal batteries.Detailed theoretical derivations that explain the explicit influence of temperature on battery performance are presented to deepen understanding.Emerging improvement strategies from the aspects of electrolyte design and electrolyte/electrode interphase engineering are summarized and rigorously compared.Perspectives on future research are proposed to guide the ongoing exploration for better low-temperature Li-metal batteries.展开更多
To overcome the limitations of traditional experimental“trial and error”methods in lubricant additive design,a new molecular design method based on molecular structure parameters is established here.The molecular me...To overcome the limitations of traditional experimental“trial and error”methods in lubricant additive design,a new molecular design method based on molecular structure parameters is established here.The molecular mechanism of the antioxidant reaction of hindered phenol,diphenylamine,and alkyl sulfide are studied via molecular simulations.Calculation results show that the strong electron-donating ability and high hydrogen-donating activity of the antioxidant molecule and the low hydrogen-abstracting activity of free radicals formed after dehydrogenation are the internal molecular causes of the shielding of phenol and diphenylamine from scavenging peroxy free radicals,and the strong electron-donating ability is the internal molecular cause of the high activity of thioether in decomposing alkyl hydrogen peroxide.Based on this antioxidant molecular mechanism,a molecular design rule of antioxidant is proposed,namely“high EHOMO,large Q(S),low bond dissociation energy BDE(O—H)and BDE(N—H)”.Two new antioxidants,PAS-I and PAS-II,are designed and prepared by chemical bonding of hindered phenol,diphenylamine,and sulfur atoms.Experimental results show that these antioxidants both have excellent antioxidant effects in lubricating oil,and that PAS-II is the superior antioxidant,consistent with theoretical predictions.展开更多
Membrane technologies are becoming increasingly versatile and helpful today for sustainable development.Machine Learning(ML),an essential branch of artificial intelligence(AI),has substantially impacted the research an...Membrane technologies are becoming increasingly versatile and helpful today for sustainable development.Machine Learning(ML),an essential branch of artificial intelligence(AI),has substantially impacted the research and development norm of new materials for energy and environment.This review provides an overview and perspectives on ML methodologies and their applications in membrane design and dis-covery.A brief overview of membrane technologies isfirst provided with the current bottlenecks and potential solutions.Through an appli-cations-based perspective of AI-aided membrane design and discovery,we further show how ML strategies are applied to the membrane discovery cycle(including membrane material design,membrane application,membrane process design,and knowledge extraction),in various membrane systems,ranging from gas,liquid,and fuel cell separation membranes.Furthermore,the best practices of integrating ML methods and specific application targets in membrane design and discovery are presented with an ideal paradigm proposed.The challenges to be addressed and prospects of AI applications in membrane discovery are also highlighted in the end.展开更多
Electrochemical water splitting has long been considered an effective energy conversion technology for trans-ferring intermittent renewable electricity into hydrogen fuel,and the exploration of cost-effective and high...Electrochemical water splitting has long been considered an effective energy conversion technology for trans-ferring intermittent renewable electricity into hydrogen fuel,and the exploration of cost-effective and high-performance electrocatalysts is crucial in making electrolyzed water technology commercially viable.Cobalt phosphide(Co-P)has emerged as a catalyst of high potential owing to its high catalytic activity and durability in water splitting.This paper systematically reviews the latest advances in the development of Co-P-based materials for use in water splitting.The essential effects of P in enhancing the catalytic performance of the hydrogen evolution reaction and oxygen evolution reaction are first outlined.Then,versatile synthesis techniques for Co-P electrocatalysts are summarized,followed by advanced strategies to enhance the electrocatalytic performance of Co-P materials,including heteroatom doping,composite construction,integration with well-conductive sub-strates,and structure control from the viewpoint of experiment.Along with these optimization strategies,the understanding of the inherent mechanism of enhanced catalytic performance is also discussed.Finally,some existing challenges in the development of highly active and stable Co-P-based materials are clarified,and pro-spective directions for prompting the wide commercialization of water electrolysis technology are proposed.展开更多
High voltage is necessary for high energy lithium-ion batteries but difficult to achieve because of the highly deteriorated cyclability of the batteries.A novel strategy is developed to extend cyclability of a high vo...High voltage is necessary for high energy lithium-ion batteries but difficult to achieve because of the highly deteriorated cyclability of the batteries.A novel strategy is developed to extend cyclability of a high voltage lithium-ion battery,LiNi_(0.5)Mn_(1.5)O_(4)/Graphite(LNMO/Graphite)cell,which emphasizes a rational design of an electrolyte additive that can effectively construct protective interphases on anode and cathode and highly eliminate the effect of hydrogen fluoride(HF).5-Trifluoromethylpyridine-trime thyl lithium borate(LTFMP-TMB),is synthesized,featuring with multi-functionalities.Its anion TFMPTMB-tends to be enriched on cathode and can be preferentially oxidized yielding TMB and radical TFMP-.Both TMB and radical TFMP can combine HF and thus eliminate the detrimental effect of HF on cathode,while the TMB dragged on cathode thus takes a preferential oxidation and constructs a protective cathode interphase.On the other hand,LTFMP-TMB is preferentially reduced on anode and constructs a protective anode interphase.Consequently,a small amount of LTFMP-TMB(0.2%)in 1.0 M LiPF6in EC/DEC/EMC(3/2/5,wt%)results in a highly improved cyclability of LNMO/Graphite cell,with the capacity retention enhanced from 52%to 80%after 150 cycles at 0.5 C between 3.5 and 4.8 V.The as-developed strategy provides a model of designing electrolyte additives for improving cyclability of high voltage batteries.展开更多
With its generality and practicality, the combination of partial charging curves and machine learning(ML) for battery capacity estimation has attracted widespread attention. However, a clear classification,fair compar...With its generality and practicality, the combination of partial charging curves and machine learning(ML) for battery capacity estimation has attracted widespread attention. However, a clear classification,fair comparison, and performance rationalization of these methods are lacking, due to the scattered existing studies. To address these issues, we develop 20 capacity estimation methods from three perspectives:charging sequence construction, input forms, and ML models. 22,582 charging curves are generated from 44 cells with different battery chemistry and operating conditions to validate the performance. Through comprehensive and unbiased comparison, the long short-term memory(LSTM) based neural network exhibits the best accuracy and robustness. Across all 6503 tested samples, the mean absolute percentage error(MAPE) for capacity estimation using LSTM is 0.61%, with a maximum error of only 3.94%. Even with the addition of 3 m V voltage noise or the extension of sampling intervals to 60 s, the average MAPE remains below 2%. Furthermore, the charging sequences are provided with physical explanations related to battery degradation to enhance confidence in their application. Recommendations for using other competitive methods are also presented. This work provides valuable insights and guidance for estimating battery capacity based on partial charging curves.展开更多
For unachievable tracking problems, where the system output cannot precisely track a given reference, achieving the best possible approximation for the reference trajectory becomes the objective. This study aims to in...For unachievable tracking problems, where the system output cannot precisely track a given reference, achieving the best possible approximation for the reference trajectory becomes the objective. This study aims to investigate solutions using the Ptype learning control scheme. Initially, we demonstrate the necessity of gradient information for achieving the best approximation.Subsequently, we propose an input-output-driven learning gain design to handle the imprecise gradients of a class of uncertain systems. However, it is discovered that the desired performance may not be attainable when faced with incomplete information.To address this issue, an extended iterative learning control scheme is introduced. In this scheme, the tracking errors are modified through output data sampling, which incorporates lowmemory footprints and offers flexibility in learning gain design.The input sequence is shown to converge towards the desired input, resulting in an output that is closest to the given reference in the least square sense. Numerical simulations are provided to validate the theoretical findings.展开更多
The complex sand-casting process combined with the interactions between process parameters makes it difficult to control the casting quality,resulting in a high scrap rate.A strategy based on a data-driven model was p...The complex sand-casting process combined with the interactions between process parameters makes it difficult to control the casting quality,resulting in a high scrap rate.A strategy based on a data-driven model was proposed to reduce casting defects and improve production efficiency,which includes the random forest(RF)classification model,the feature importance analysis,and the process parameters optimization with Monte Carlo simulation.The collected data includes four types of defects and corresponding process parameters were used to construct the RF model.Classification results show a recall rate above 90% for all categories.The Gini Index was used to assess the importance of the process parameters in the formation of various defects in the RF model.Finally,the classification model was applied to different production conditions for quality prediction.In the case of process parameters optimization for gas porosity defects,this model serves as an experimental process in the Monte Carlo method to estimate a better temperature distribution.The prediction model,when applied to the factory,greatly improved the efficiency of defect detection.Results show that the scrap rate decreased from 10.16% to 6.68%.展开更多
基金Supported by National Key Research and Development Program of China (Grant No.2018YFB1700704)National Natural Science Foundation of China (Grant No.52075068)。
文摘This paper presents a cloud-based data-driven design optimization system,named DADOS,to help engineers and researchers improve a design or product easily and efficiently.DADOS has nearly 30 key algorithms,including the design of experiments,surrogate models,model validation and selection,prediction,optimization,and sensitivity analysis.Moreover,it also includes an exclusive ensemble surrogate modeling technique,the extended hybrid adaptive function,which can make use of the advantages of each surrogate and eliminate the effort of selecting the appropriate individual surrogate.To improve ease of use,DADOS provides a user-friendly graphical user interface and employed flow-based programming so that users can conduct design optimization just by dragging,dropping,and connecting algorithm blocks into a workflow instead of writing massive code.In addition,DADOS allows users to visualize the results to gain more insights into the design problems,allows multi-person collaborating on a project at the same time,and supports multi-disciplinary optimization.This paper also details the architecture and the user interface of DADOS.Two examples were employed to demonstrate how to use DADOS to conduct data-driven design optimization.Since DADOS is a cloud-based system,anyone can access DADOS at www.dados.com.cn using their web browser without the need for installation or powerful hardware.
基金financially supported by the Beijing Municipal Natural Science Foundation(Grant No.2212042)the National Natural Science Foundation of China(Grant Nos.U2141205,52271019)+3 种基金the Fundamental Research Funds for the Central Universities(Grant No.FRF-BD-22-03)the Natural Science Foundation of Hebei Province(Grant No.E2022402004)the Natural Science Foundation of Chongqing(Grant No.cstc2021jcyj-msxmX0899)supported by USTB MatCom of Beijing Advanced Innovation Center for Materials Genome Engineering.
文摘Increasing the thrust-weight ratio of aeroengines requires development of high-strength and stable high-temperature materials. A data-driven design of Ni-based turbine disc superalloys is performed to improve the yield strength to reach the target. Through first-principles calculations determining the design superalloy system, the theoretical models and Calculation of Phase Diagram (CALPHAD) screening compositions, and machine learning extrapolating prediction, 14 compositions are selected from 2,865,039 composition combinations. Ni-17Cr-8Co-1Mo-1W-6Al-3Ti-1Nb-1Ta is selected to verify the design accuracy. Experimental tests prove that the designed alloy has trade-offs of microstructure with satisfying design targets, and then, the yield strength is higher in the designed alloy than in commercial superalloys, reaching 728 MPa at 850 ℃. A scheme for increasing the performance of the designed alloy is proposed by discussing the strengthening mechanisms, machine learning process, and alloying chemistry effect. The cross-scale data-driven design is regarded as an accurate and efficient way to design novel high-strength Ni-based turbine disc superalloys, whose significance is the obvious reduction of trial-and-error tests.
基金the National Key Research and Development Program of China under Grant 2021YFB3301300the National Natural Science Foundation of China under Grant 62203213+1 种基金the Natural Science Foundation of Jiangsu Province under Grant BK20220332the Open Project Program of Fujian Provincial Key Laboratory of Intelligent Identification and Control of Complex Dynamic System under Grant 2022A0004.
文摘The reliable operation of high-speed wire rod finishing mills is crucial in the steel production enterprise.As complex system-level equipment,it is difficult for high-speed wire rod finishing mills to realize fault location and real-time monitoring.To solve the above problems,an expert experience and data-driven-based hybrid fault diagnosis method for high-speed wire rod finishing mills is proposed in this paper.First,based on its mechanical structure,time and frequency domain analysis are improved in fault feature extraction.The approach of combining virtual value,peak value with kurtosis value index,is adopted in time domain analysis.Speed adjustment and side frequency analysis are proposed in frequency domain analysis to obtain accurate component characteristic frequency and its corresponding sideband.Then,according to time and frequency domain characteristics,fault location based on expert experience is proposed to get an accurate fault result.Finally,the proposed method is implemented in the equipment intelligent diagnosis system.By taking an equipment fault on site,for example,the effectiveness of the proposed method is illustrated in the system.
基金Supported by the National Natural Science Foundation of China(No.61802304,61834005,61772417,61634004)the Shaanxi Province Key R&D Plan(No.2021GY-029).
文摘The reconfigurable chip,which integrates the advantages of high performance,high flexibility,high parallelism,low power consumption,and low cost,has achieved rapid development and wide application.Generally,the control part and the computing part of algorithm is accelerated based on different reconfigurable architectures,but it is difficult to obtain overall performance improvement.For improving efficiency of reconfigurable structure both for the control part and the computing part,a hybrid of instruction-driven and data-driven self-reconfigurable cell array is proposed.On instruction-driven mode,processing element(PE)works like a reduced instruction set computer(RSIC)machine,which is mainly for the control part of algorithm.On data-driven mode,data is calculated by flowing between the preconfigured PEs,which is mainly for the computing of algorithm.For verifying the efficiency of architecture,some high-efficiency video coding(HEVC)video compression algorithms are implemented on the proposed architecture.The proposed architecture has been implemented on Xilinx FPGA Virtex UltraScale VU440 develop board.The same circuitry is able to run at75 MHz.Compared with the architecture that only supports instruction-driven,the proposed architecture has better calculation efficiency.
基金the Natural Science Foundation of China(Grant No:22309180)Strategic Priority Research Program of the Chinese Academy of Sciences(Grant No:XDB0600000,XDB0600400)+3 种基金Liaoning Binhai Laboratory,(Grant No:LILBLB-2023-04)Dalian Revitalization Talents Program(Grant No:2022RG01)Youth Science and Technology Foundation of Dalian(Grant No:2023RQ015)the University of Waterloo.
文摘Zinc-air batteries(ZABs)are promising energy storage systems because of high theoretical energy density,safety,low cost,and abundance of zinc.However,the slow multi-step reaction of oxygen and heavy reliance on noble-metal catalysts hinder the practical applications of ZABs.Therefore,feasible and advanced non-noble-metal elec-trocatalysts for air cathodes need to be identified to promote the oxygen catalytic reaction.In this review,we initially introduced the advancement of ZABs in the past two decades and provided an overview of key developments in this field.Then,we discussed the work-ing mechanism and the design of bifunctional electrocatalysts from the perspective of morphology design,crystal structure tuning,interface strategy,and atomic engineering.We also included theoretical studies,machine learning,and advanced characterization technologies to provide a comprehensive understanding of the structure-performance relationship of electrocatalysts and the reaction pathways of the oxygen redox reactions.Finally,we discussed the challenges and prospects related to designing advanced non-noble-metal bifunctional electrocatalysts for ZABs.
基金S.G.acknowledges the financial support from the National Natural Science Foundation of China(NSFC 52272144,51972076)the Heilongjiang Provincial Natural Science Foundation of China(JQ2022E001)+4 种基金the Natural Science Foundation of Shandong Province(ZR2020ZD42)the Fundamental Research Funds for the Central Universities.H.D.acknowledges the financial support from the National Natural Science Foundation of China(NSFC 22205048)China Postdoctoral Science Foundation(2022M710931 and 2023T160154)Heilongjiang Postdoctoral Science Foundation(LBH-Z22010)G.Y.acknowledges the financial support from the National Science Foundation of Heilongjiang Education Department(324022075).
文摘Since the discovery of enzyme-like activity of Fe3O4 nanoparticles in 2007,nanozymes are becoming the promising substitutes for natural enzymes due to their advantages of high catalytic activity,low cost,mild reaction conditions,good stability,and suitable for large-scale production.Recently,with the cross fusion of nanomedicine and nanocatalysis,nanozyme-based theranostic strategies attract great attention,since the enzymatic reactions can be triggered in the tumor microenvironment to achieve good curative effect with substrate specificity and low side effects.Thus,various nanozymes have been developed and used for tumor therapy.In this review,more than 270 research articles are discussed systematically to present progress in the past five years.First,the discovery and development of nanozymes are summarized.Second,classification and catalytic mechanism of nanozymes are discussed.Third,activity prediction and rational design of nanozymes are focused by highlighting the methods of density functional theory,machine learning,biomimetic and chemical design.Then,synergistic theranostic strategy of nanozymes are introduced.Finally,current challenges and future prospects of nanozymes used for tumor theranostic are outlined,including selectivity,biosafety,repeatability and stability,in-depth catalytic mechanism,predicting and evaluating activities.
基金financially supported by the National Key Research and Development Program of China(2022YFB4600302)National Natural Science Foundation of China(52090041)+1 种基金National Natural Science Foundation of China(52104368)National Major Science and Technology Projects of China(J2019-VII-0010-0150)。
文摘Metal additive manufacturing(AM)has been extensively studied in recent decades.Despite the significant progress achieved in manufacturing complex shapes and structures,challenges such as severe cracking when using existing alloys for laser powder bed fusion(L-PBF)AM have persisted.These challenges arise because commercial alloys are primarily designed for conventional casting or forging processes,overlooking the fast cooling rates,steep temperature gradients and multiple thermal cycles of L-PBF.To address this,there is an urgent need to develop novel alloys specifically tailored for L-PBF technologies.This review provides a comprehensive summary of the strategies employed in alloy design for L-PBF.It aims to guide future research on designing novel alloys dedicated to L-PBF instead of adapting existing alloys.The review begins by discussing the features of the L-PBF processes,focusing on rapid solidification and intrinsic heat treatment.Next,the printability of the four main existing alloys(Fe-,Ni-,Al-and Ti-based alloys)is critically assessed,with a comparison of their conventional weldability.It was found that the weldability criteria are not always applicable in estimating printability.Furthermore,the review presents recent advances in alloy development and associated strategies,categorizing them into crack mitigation-oriented,microstructure manipulation-oriented and machine learning-assisted approaches.Lastly,an outlook and suggestions are given to highlight the issues that need to be addressed in future work.
基金The work described in this paper was fully supported by a Grant from the City University of Hong Kong(Project No.9610641).
文摘Electrolyte design holds the greatest opportunity for the development of batteries that are capable of sub-zero temperature operation.To get the most energy storage out of the battery at low temperatures,improvements in electrolyte chemistry need to be coupled with optimized electrode materials and tailored electrolyte/electrode interphases.Herein,this review critically outlines electrolytes’limiting factors,including reduced ionic conductivity,large de-solvation energy,sluggish charge transfer,and slow Li-ion transportation across the electrolyte/electrode interphases,which affect the low-temperature performance of Li-metal batteries.Detailed theoretical derivations that explain the explicit influence of temperature on battery performance are presented to deepen understanding.Emerging improvement strategies from the aspects of electrolyte design and electrolyte/electrode interphase engineering are summarized and rigorously compared.Perspectives on future research are proposed to guide the ongoing exploration for better low-temperature Li-metal batteries.
文摘To overcome the limitations of traditional experimental“trial and error”methods in lubricant additive design,a new molecular design method based on molecular structure parameters is established here.The molecular mechanism of the antioxidant reaction of hindered phenol,diphenylamine,and alkyl sulfide are studied via molecular simulations.Calculation results show that the strong electron-donating ability and high hydrogen-donating activity of the antioxidant molecule and the low hydrogen-abstracting activity of free radicals formed after dehydrogenation are the internal molecular causes of the shielding of phenol and diphenylamine from scavenging peroxy free radicals,and the strong electron-donating ability is the internal molecular cause of the high activity of thioether in decomposing alkyl hydrogen peroxide.Based on this antioxidant molecular mechanism,a molecular design rule of antioxidant is proposed,namely“high EHOMO,large Q(S),low bond dissociation energy BDE(O—H)and BDE(N—H)”.Two new antioxidants,PAS-I and PAS-II,are designed and prepared by chemical bonding of hindered phenol,diphenylamine,and sulfur atoms.Experimental results show that these antioxidants both have excellent antioxidant effects in lubricating oil,and that PAS-II is the superior antioxidant,consistent with theoretical predictions.
基金This work is supported by the National Key R&D Program of China(No.2022ZD0117501)the Singapore RIE2020 Advanced Manufacturing and Engineering Programmatic Grant by the Agency for Science,Technology and Research(A*STAR)under grant no.A1898b0043Tsinghua University Initiative Scientific Research Program and Low Carbon En-ergy Research Funding Initiative by A*STAR under grant number A-8000182-00-00.
文摘Membrane technologies are becoming increasingly versatile and helpful today for sustainable development.Machine Learning(ML),an essential branch of artificial intelligence(AI),has substantially impacted the research and development norm of new materials for energy and environment.This review provides an overview and perspectives on ML methodologies and their applications in membrane design and dis-covery.A brief overview of membrane technologies isfirst provided with the current bottlenecks and potential solutions.Through an appli-cations-based perspective of AI-aided membrane design and discovery,we further show how ML strategies are applied to the membrane discovery cycle(including membrane material design,membrane application,membrane process design,and knowledge extraction),in various membrane systems,ranging from gas,liquid,and fuel cell separation membranes.Furthermore,the best practices of integrating ML methods and specific application targets in membrane design and discovery are presented with an ideal paradigm proposed.The challenges to be addressed and prospects of AI applications in membrane discovery are also highlighted in the end.
基金the National Natural Science Foundation of China(21962008)Yunnan Province Excellent Youth Fund Project(202001AW070005)+1 种基金Candidate Talents Training Fund of Yunnan Province(2017PY269SQ,2018HB007)Yunnan Ten Thousand Talents Plan Young&Elite Talents Project(YNWR-QNBJ-2018-346).
文摘Electrochemical water splitting has long been considered an effective energy conversion technology for trans-ferring intermittent renewable electricity into hydrogen fuel,and the exploration of cost-effective and high-performance electrocatalysts is crucial in making electrolyzed water technology commercially viable.Cobalt phosphide(Co-P)has emerged as a catalyst of high potential owing to its high catalytic activity and durability in water splitting.This paper systematically reviews the latest advances in the development of Co-P-based materials for use in water splitting.The essential effects of P in enhancing the catalytic performance of the hydrogen evolution reaction and oxygen evolution reaction are first outlined.Then,versatile synthesis techniques for Co-P electrocatalysts are summarized,followed by advanced strategies to enhance the electrocatalytic performance of Co-P materials,including heteroatom doping,composite construction,integration with well-conductive sub-strates,and structure control from the viewpoint of experiment.Along with these optimization strategies,the understanding of the inherent mechanism of enhanced catalytic performance is also discussed.Finally,some existing challenges in the development of highly active and stable Co-P-based materials are clarified,and pro-spective directions for prompting the wide commercialization of water electrolysis technology are proposed.
基金supported by the National Natural Science Foundation of China(22179041)。
文摘High voltage is necessary for high energy lithium-ion batteries but difficult to achieve because of the highly deteriorated cyclability of the batteries.A novel strategy is developed to extend cyclability of a high voltage lithium-ion battery,LiNi_(0.5)Mn_(1.5)O_(4)/Graphite(LNMO/Graphite)cell,which emphasizes a rational design of an electrolyte additive that can effectively construct protective interphases on anode and cathode and highly eliminate the effect of hydrogen fluoride(HF).5-Trifluoromethylpyridine-trime thyl lithium borate(LTFMP-TMB),is synthesized,featuring with multi-functionalities.Its anion TFMPTMB-tends to be enriched on cathode and can be preferentially oxidized yielding TMB and radical TFMP-.Both TMB and radical TFMP can combine HF and thus eliminate the detrimental effect of HF on cathode,while the TMB dragged on cathode thus takes a preferential oxidation and constructs a protective cathode interphase.On the other hand,LTFMP-TMB is preferentially reduced on anode and constructs a protective anode interphase.Consequently,a small amount of LTFMP-TMB(0.2%)in 1.0 M LiPF6in EC/DEC/EMC(3/2/5,wt%)results in a highly improved cyclability of LNMO/Graphite cell,with the capacity retention enhanced from 52%to 80%after 150 cycles at 0.5 C between 3.5 and 4.8 V.The as-developed strategy provides a model of designing electrolyte additives for improving cyclability of high voltage batteries.
基金supported by the National Natural Science Foundation of China (52075420)the National Key Research and Development Program of China (2020YFB1708400)。
文摘With its generality and practicality, the combination of partial charging curves and machine learning(ML) for battery capacity estimation has attracted widespread attention. However, a clear classification,fair comparison, and performance rationalization of these methods are lacking, due to the scattered existing studies. To address these issues, we develop 20 capacity estimation methods from three perspectives:charging sequence construction, input forms, and ML models. 22,582 charging curves are generated from 44 cells with different battery chemistry and operating conditions to validate the performance. Through comprehensive and unbiased comparison, the long short-term memory(LSTM) based neural network exhibits the best accuracy and robustness. Across all 6503 tested samples, the mean absolute percentage error(MAPE) for capacity estimation using LSTM is 0.61%, with a maximum error of only 3.94%. Even with the addition of 3 m V voltage noise or the extension of sampling intervals to 60 s, the average MAPE remains below 2%. Furthermore, the charging sequences are provided with physical explanations related to battery degradation to enhance confidence in their application. Recommendations for using other competitive methods are also presented. This work provides valuable insights and guidance for estimating battery capacity based on partial charging curves.
基金supported by the National Natural Science Foundation of China (62173333, 12271522)Beijing Natural Science Foundation (Z210002)the Research Fund of Renmin University of China (2021030187)。
文摘For unachievable tracking problems, where the system output cannot precisely track a given reference, achieving the best possible approximation for the reference trajectory becomes the objective. This study aims to investigate solutions using the Ptype learning control scheme. Initially, we demonstrate the necessity of gradient information for achieving the best approximation.Subsequently, we propose an input-output-driven learning gain design to handle the imprecise gradients of a class of uncertain systems. However, it is discovered that the desired performance may not be attainable when faced with incomplete information.To address this issue, an extended iterative learning control scheme is introduced. In this scheme, the tracking errors are modified through output data sampling, which incorporates lowmemory footprints and offers flexibility in learning gain design.The input sequence is shown to converge towards the desired input, resulting in an output that is closest to the given reference in the least square sense. Numerical simulations are provided to validate the theoretical findings.
基金financially supported by the National Key Research and Development Program of China(2022YFB3706800,2020YFB1710100)the National Natural Science Foundation of China(51821001,52090042,52074183)。
文摘The complex sand-casting process combined with the interactions between process parameters makes it difficult to control the casting quality,resulting in a high scrap rate.A strategy based on a data-driven model was proposed to reduce casting defects and improve production efficiency,which includes the random forest(RF)classification model,the feature importance analysis,and the process parameters optimization with Monte Carlo simulation.The collected data includes four types of defects and corresponding process parameters were used to construct the RF model.Classification results show a recall rate above 90% for all categories.The Gini Index was used to assess the importance of the process parameters in the formation of various defects in the RF model.Finally,the classification model was applied to different production conditions for quality prediction.In the case of process parameters optimization for gas porosity defects,this model serves as an experimental process in the Monte Carlo method to estimate a better temperature distribution.The prediction model,when applied to the factory,greatly improved the efficiency of defect detection.Results show that the scrap rate decreased from 10.16% to 6.68%.