Integrated computational materials engineering(ICME)is to integrate multi-scale computational simulations and key experimental methods such as macroscopic,mesoscopic,and microscopic into the whole process of Al alloys...Integrated computational materials engineering(ICME)is to integrate multi-scale computational simulations and key experimental methods such as macroscopic,mesoscopic,and microscopic into the whole process of Al alloys design and development,which enables the design and development of Al alloys to upgrade from traditional empirical to the integration of compositionprocess-structure-mechanical property,thus greatly accelerating its development speed and reducing its development cost.This study combines calculation of phase diagram(CALPHAD),Finite element calculations,first principle calculations,and microstructure characterization methods to predict and regulate the formation and structure of composite precipitates from the design of highmodulus Al alloy compositions and optimize the casting process parameters to inhibit the formation of micropore defects in the casting process,and the final tensile strength of Al alloys reaches420 MPa and Young's modulus reaches more than 88 GPa,which achieves the design goal of the high strength and modulus Al alloys,and establishes a new mode of the design and development of the strength/modulus Al alloys.展开更多
The performance of optical interconnection has improved dramatically in recent years.Silicon-based optoelectronic heterogeneous integration is the key enabler to achieve high performance optical interconnection,which ...The performance of optical interconnection has improved dramatically in recent years.Silicon-based optoelectronic heterogeneous integration is the key enabler to achieve high performance optical interconnection,which not only provides the optical gain which is absent from native Si substrates and enables complete photonic functionalities on chip,but also improves the system performance through advanced heterogeneous integrated packaging.This paper reviews recent progress of silicon-based optoelectronic heterogeneous integration in high performance optical interconnection.The research status,development trend and application of ultra-low loss optical waveguides,high-speed detectors,high-speed modulators,lasers and 2D,2.5D,3D and monolithic integration are focused on.展开更多
Metal additive manufacturing(MAM)technology has experienced rapid development in recent years.As both equipment and materials progress towards increased maturity and commercialization,material metallurgy technology ba...Metal additive manufacturing(MAM)technology has experienced rapid development in recent years.As both equipment and materials progress towards increased maturity and commercialization,material metallurgy technology based on high energy sources has become a key factor influencing the future development of MAM.The calculation of phase diagrams(CALPHAD)is an essential method and tool for constructing multi-component phase diagrams by employing experimental phase diagrams and Gibbs free energy models of simple systems.By combining with the element mobility data and non-equilibrium phase transition model,it has been widely used in the analysis of traditional metal materials.The development of CALPHAD application technology for MAM is focused on the compositional design of printable materials,the reduction of metallurgical imperfections,and the control of microstructural attributes.This endeavor carries considerable theoretical and practical significance.This paper summarizes the important achievements of CALPHAD in additive manufacturing(AM)technology in recent years,including material design,process parameter optimization,microstructure evolution simulation,and properties prediction.Finally,the limitations of applying CALPHAD technology to MAM technology are discussed,along with prospective research directions.展开更多
Rigid-flexible composite pavement has gained significant popularity in recent decades.This paper provides a comprehensive review of the research progress concerning rigid-flexible composite pavement,aiming to promote ...Rigid-flexible composite pavement has gained significant popularity in recent decades.This paper provides a comprehensive review of the research progress concerning rigid-flexible composite pavement,aiming to promote its application and address key issues while identifying future directions.The design theory and methodology of rigid-flexible composite pavement are discussed,followed by a description of its structural and mechanical behavior characteristics.The load stress,temperature stress,and their interactive effects between the asphalt layer and the rigid base were analyzed.It is clarified that the asphalt layer serves a dual role as both a“functional layer”and a“structural layer”.Typical distresses of rigid-flexible composite pavement,which primarily occur in the asphalt layer,were discussed.These distresses include reflective cracking,top-down cracking,rutting,and compressive-shear failure.Generally,the integrity of the rigid base and the interlaminar bonding conditions significantly impact the performance and distress of the asphalt layer.The technology for enhancing the performance of rigid-flexible composite pavement is summarized in three aspects:asphalt layer properties,rigid base integrity,and interlaminar bonding condition.The study concludes that developing high-performance pavement materials based on their structural behaviors is an effective approach to improve the performance and durability of rigid-flexible composite pavement.The integrated design of structure and materials represents the future direction of road design.展开更多
A data identifier(DID)is an essential tag or label in all kinds of databases—particularly those related to integrated computational materials engineering(ICME),inheritable integrated intelligent manufacturing(I3M),an...A data identifier(DID)is an essential tag or label in all kinds of databases—particularly those related to integrated computational materials engineering(ICME),inheritable integrated intelligent manufacturing(I3M),and the Industrial Internet ofThings.With the guidance and quick acceleration of the developme nt of advanced materials,as envisioned by official documents worldwide,more investigations are required to construct relative numerical standards for material informatics.This work proposes a universal DID format consisting of a set of build chains,which aligns with the classical form of identifier in both international and national standards,such as ISO/IEC 29168-1:2000,GB/T 27766-2011,GA/T 543.2-2011,GM/T 0006-2012,GJB 7365-2011,SL 325-2014,SL 607-201&WS 363.2-2011,and QX/T 39-2005.Each build chain is made up of capital letters and numbers,with no symbols.Moreover,the total length of each build chain is not restricted,which follows the formation of the Universal Coded Character Set in the international standard of ISO/IEC 10646.Based on these rules,the proposed DID is flexible and convenient for extendi ng and sharing in and between various cloud-based platforms.Accordingly,classical two-dimensional(2D)codes,including the Hanxin Code,Lots Perception Matrix(LP)Code,Quick Response(Q.R)code,Grid Matrix(GM)code,and Data Matrix(DM)Code,can be constructed and precisely recognized and/or decoded by either smart phones or specific machines.By utilizing these 2D codes as the fingerprints of a set of data linked with cloud-based platforms,progress and updates in the composition-processing-structure-property-performance workflow process can be tracked spontaneously,paving a path to accelerate the discovery and manufacture of advanced materials and enhance research productivity,performance,and collaboration.展开更多
Artificial intelligent aided design and manufacturing have been recognized as one kind of robust data-driven and data-intensive technologies in the integrated computational material engi-neering(ICME)era.Motivated by ...Artificial intelligent aided design and manufacturing have been recognized as one kind of robust data-driven and data-intensive technologies in the integrated computational material engi-neering(ICME)era.Motivated by the dramatical developments of the services of China Railway High-speed series for more than a decade,it is essential to reveal the foundations of lifecycle man-agement of those trains under environmental conditions.Here,the smart design and manufacturing of welded Q350 steel frames of CR200J series are introduced,presenting the capability and opportu-nity of ICME in weight reduction and lifecycle management at a cost-effective approach.In order to address the required fatigue life time enduring more than 9×10^(6)km,the response of optimized frames to the static and the dynamic loads are comprehensively investigated.It is highlighted that the maximum residual stress of the optimized welded frame is reduced to 69 MPa from 477 MPa of previous existing one.Based on the measured stress and acceleration from the railways,the fatigue life of modified frame under various loading modes could fulfil the requirements of the lifecycle man-agement.Moreover,our recent developed intelligent quality control strategy of welding process mediated by machine learning is also introduced,envisioning its application in the intelligent weld-ing.展开更多
Based on the advanced integrated technology of materials preparation and formation, a new pattern Zn-Al-Mg-RE anti-corrosion coating for steel structure sustainable design was manufactured by cored wires and high velo...Based on the advanced integrated technology of materials preparation and formation, a new pattern Zn-Al-Mg-RE anti-corrosion coating for steel structure sustainable design was manufactured by cored wires and high velocity arc spraying (HVAS) technologies. The developments of thermally sprayed coatings for steel structure protection were described. Based on Al, Zn, Zn-Al and Zn-Al-Mg coatings, the anti-corrosion properties of new-pattern Zn-Al-Mg-RE coating were evaluated through electrochemical methods including electrochemical polarization and electrochemical impedance spectroscopy (EIS) coupled with SEM and XRD. The models of Zn-Al-Mg-RE coating undergoing corrosion with the initial pinhole defect and the latter with accelerated products were also discussed. The results show that Zn-Al-Mg-RE coating exhibites excellent corrosion resistance for long-term immersion, which is helpful for the sustainable design of steel structure in aggressive corrosion conditions. And the corrosion products seem to possess certain self-sealing function.展开更多
Amorphous carbon materials play a vital role in adsorbed natural gas(ANG) storage. One of the key issues in the more prevalent use of ANG is the limited adsorption capacity, which is primarily determined by the porosi...Amorphous carbon materials play a vital role in adsorbed natural gas(ANG) storage. One of the key issues in the more prevalent use of ANG is the limited adsorption capacity, which is primarily determined by the porosity and surface characteristics of porous materials. To identify suitable adsorbents, we need a reliable computational tool for pore characterization and, subsequently, quantitative prediction of the adsorption behavior. Within the framework of adsorption integral equation(AIE), the pore-size distribution(PSD) is sensitive to the adopted theoretical models and numerical algorithms through isotherm fitting. In recent years, the classical density functional theory(DFT) has emerged as a common choice to describe adsorption isotherms for AIE kernel construction. However,rarely considered is the accuracy of the mean-field approximation(MFA) commonly used in commercial software. In this work, we calibrate four versions of DFT methods with grand canonical Monte Carlo(GCMC) molecular simulation for the adsorption of CH_4 and CO_2 gas in slit pores at 298 K with the pore width varying from 0.65 to 5.00 nm and pressure from 0.2 to 2.0 MPa. It is found that a weighted-density approximation proposed by Yu(WDA-Yu) is more accurate than MFA and other non-local DFT methods. In combination with the trapezoid discretization of AIE, the WDA-Yu method provides a faithful representation of experimental data, with the accuracy and stability improved by 90.0% and 91.2%, respectively, in comparison with the corresponding results from MFA for fitting CO_2 isotherms. In particular, those distributions in the feature pore width range(FPWR)are proved more representative for the pore-size analysis. The new theoretical procedure for pore characterization has also been tested with the methane adsorption capacity in seven activated carbon samples.展开更多
Spinel MnCo_(2)O_(4) is a promising energy storage candidate as anode materials in lithium-ion batteries owing to synergistic effects of two intrinsic solid-state redox couples.However,low conductivity,poor rate capac...Spinel MnCo_(2)O_(4) is a promising energy storage candidate as anode materials in lithium-ion batteries owing to synergistic effects of two intrinsic solid-state redox couples.However,low conductivity,poor rate capacity and rapid capacity fading have seriously impaired its practical applications.To overcome the inferiorities,urchin-like MnCo_(2)O_(4)@C core–shell nanowire arrays have been fabricated directly within a porous copper current collector via a facile hydrothermal method followed by a chemical vapor deposition carbonization process.In a typical nanowire,the core is composed of interconnected MnCo_(2)O_(4)nanoparticles and the shell shows as a thin amorphous carbon layer.The integrated MnCo_(2)O_(4)@C/Cu structure could act as working anodes without using additives or polymer binders.While MnCo_(2)O_(4)@C/Cu possesses slightly longer Li-ion insertion/desertion pathway than that of MnCo_(2)O_(4)/Cu,the carbon shell could effectively prevent the pulverization of MnCo_(2)O_(4) and lower down charge transfer resistance and actively participate in Li-ion cycles.The rearrangement of carbon atoms during lithiation/delithiation cycling could inhibit the formation of passive solid electrolyte interphase films.As a result,the MnCo_(2)O_(4)@C/Cu electrode presents superior rate capacity(600 mAh·g^(−1) at 1 A·g^(−1)) and better stability(797 mAh·g^(−1) after 200 cycles at 100 mA·g^(−1)).The excellent reversible Li ion storage capacity,cycling stability and rate capacity endow MnCo_(2)O_(4)@C/Cu great potential as stable and high output integrated anode materials in Li-ion batteries.展开更多
A static and dynamic collaborative optimization method for materials and structure with uniform periodic microstructure is presented.The sensitivity formulae of hierarchical optimization,i.e.,material design,structure...A static and dynamic collaborative optimization method for materials and structure with uniform periodic microstructure is presented.The sensitivity formulae of hierarchical optimization,i.e.,material design,structure design and integrated design for porous metals,are given.On the base of the hierarchical optimization model,numerical experiments of an MBB beam and a cantilever one were carried out.Based on porous metals bearing multi-functionality,the differences and applicability of hierarchical optimization are discussed in the structure loading field.It is concluded that structure design is mainly oriented to structure efficiency,material design is mainly oriented to multi-functionality,and integrated design is oriented to structure efficiency and multi-functionality.This work provides some useful ideas for the selection of porous metals design method.展开更多
Since carbon nanotubes(CNTs) possess unique one dimensional(1D) structure, considerable attention has been paid to constructing CNTs into macroscopic materials with different dimensions, including 1D fibers,2D fil...Since carbon nanotubes(CNTs) possess unique one dimensional(1D) structure, considerable attention has been paid to constructing CNTs into macroscopic materials with different dimensions, including 1D fibers,2D films, and 3D foams. Such macroscopic CNT materials exhibit high conductivity, large surface area, as well as good mechanical properties, and thus can be directly used as the flexible supercapacitor(SC) electrodes or the scaffolds for supporting pseudo-capacitive electrode materials. Based on these macroscopic CNT electrodes, diverse SCs with different structures, including flexible, stretchable and/or compressible fiber and thin film SCs, have been designed. This review provides an overview of recent progress towards the development of flexible SCs based on macroscopic CNTs-based electrodes, with a focus on electrode preparation and configuration design as well as their integration with other multifunctional devices.Future development and prospects in the CNTs-based flexible SCs are also discussed.展开更多
The growing demand for brilliant smile and tooth whitening has led to the increasing significance of tooth whitening methods.However,the development of tooth whitening materials with high efficiency and safety has bee...The growing demand for brilliant smile and tooth whitening has led to the increasing significance of tooth whitening methods.However,the development of tooth whitening materials with high efficiency and safety has been considered to be an urgent challenge.Here,we report a novel tooth whitening strategy,which overcomes the limitation of conventional methods,shows excellent tooth whitening efficiency and safety,and even exhibits outstanding antibacterial activity.Inspired by stomata and chloroplasts in green leaves,we have developed an integrated two-phase free radical hydrogel(TP-GEL),which integrates solid-phase and liquid-phase free radical functional components fabricated by cold plasma technology.TP-GEL demonstrated safe and ultrafast tooth-whitening effect with or without visible light,which can be more significant than that of 30% H_(2)O_(2),the commonly whitening material in dental clinical practice.More importantly,we also avoid the damage to enamel,such as microhardness,roughness,surface morphology.Benefiting from free radicals,much higher antibacterial properties than commercial products(Chlorhexidine)was obtained.This research provides fundamental design criteria for the development of dual functional oral health care materials with advanced tooth whitening and antibacterial activity.展开更多
Based on the results of slot milling experiments on the DD5 Ni-based single crystal superalloy(001) crystal plane along the [110]crystal direction, in this paper, efforts were devoted to investigate the tool wear proc...Based on the results of slot milling experiments on the DD5 Ni-based single crystal superalloy(001) crystal plane along the [110]crystal direction, in this paper, efforts were devoted to investigate the tool wear process, wear mechanism and failure modes of the physical vapor deposition(PVD)-AlTiN and TiAlN coated tools under dry milling and water-based minimum quantity lubrication(MQL) conditions. The scanning electron microscope(SEM) morphological observation and energy dispersive X-ray spectroscopy(EDX) elements analysis methods were adopted. Moreover, under the water-based MQL condition, the surface integrity such as surface roughness, dimensional and shape accuracy, microhardness and microstructure alteration were researched. The results demonstrated that the tool edge severe adhesion with the work material, induced by the high Al content in the PVD-AlTiN coating caused the catastrophic tool tip fracture. In contrast, the PVD-TiAlN tool displayed a steady and uniform minor flank wear, even though the material peeling and slight chipping also occurred in the final stage. In addition, due to the high effective cooling and lubricating actions of the water-based MQL method, the PVD-TiAlN coated tool demonstrated intact tip geometry; consequently it could be repaired and reused even if the failure criterion was attained. Moreover, as the accumulative milling length and the tool wear increased, all indicators of the surface integrity forehand were deteriorated.展开更多
基金supported by the National Natural Science Foundation of China(No.52073030)。
文摘Integrated computational materials engineering(ICME)is to integrate multi-scale computational simulations and key experimental methods such as macroscopic,mesoscopic,and microscopic into the whole process of Al alloys design and development,which enables the design and development of Al alloys to upgrade from traditional empirical to the integration of compositionprocess-structure-mechanical property,thus greatly accelerating its development speed and reducing its development cost.This study combines calculation of phase diagram(CALPHAD),Finite element calculations,first principle calculations,and microstructure characterization methods to predict and regulate the formation and structure of composite precipitates from the design of highmodulus Al alloy compositions and optimize the casting process parameters to inhibit the formation of micropore defects in the casting process,and the final tensile strength of Al alloys reaches420 MPa and Young's modulus reaches more than 88 GPa,which achieves the design goal of the high strength and modulus Al alloys,and establishes a new mode of the design and development of the strength/modulus Al alloys.
基金Project supported in part by the National Key Research and Development Program of China(Grant No.2021YFB2206504)the National Natural Science Foundation of China(Grant No.62235017)the China Postdoctoral Science Foundation(Grant No.2021M703125).
文摘The performance of optical interconnection has improved dramatically in recent years.Silicon-based optoelectronic heterogeneous integration is the key enabler to achieve high performance optical interconnection,which not only provides the optical gain which is absent from native Si substrates and enables complete photonic functionalities on chip,but also improves the system performance through advanced heterogeneous integrated packaging.This paper reviews recent progress of silicon-based optoelectronic heterogeneous integration in high performance optical interconnection.The research status,development trend and application of ultra-low loss optical waveguides,high-speed detectors,high-speed modulators,lasers and 2D,2.5D,3D and monolithic integration are focused on.
基金supported by the National Key Research and Development Program of China(No.2021YFB3702500)。
文摘Metal additive manufacturing(MAM)technology has experienced rapid development in recent years.As both equipment and materials progress towards increased maturity and commercialization,material metallurgy technology based on high energy sources has become a key factor influencing the future development of MAM.The calculation of phase diagrams(CALPHAD)is an essential method and tool for constructing multi-component phase diagrams by employing experimental phase diagrams and Gibbs free energy models of simple systems.By combining with the element mobility data and non-equilibrium phase transition model,it has been widely used in the analysis of traditional metal materials.The development of CALPHAD application technology for MAM is focused on the compositional design of printable materials,the reduction of metallurgical imperfections,and the control of microstructural attributes.This endeavor carries considerable theoretical and practical significance.This paper summarizes the important achievements of CALPHAD in additive manufacturing(AM)technology in recent years,including material design,process parameter optimization,microstructure evolution simulation,and properties prediction.Finally,the limitations of applying CALPHAD technology to MAM technology are discussed,along with prospective research directions.
基金This manuscript is supported by the National Key Research and Development Program of China(Grant No.2021YFB2601000)the National Natural Science Foundation of China(Grant Nos.52278437,52008044)+2 种基金the Natural Science Foundation of Hunan Province(Grant No.2022JJ40479)the Science and Technology Innovation Program of Hunan Provincial Department of Transportation(Grant No.202236)the Changsha Outstanding Innovative Youth Training Program Project(Grant No.kq2306009).
文摘Rigid-flexible composite pavement has gained significant popularity in recent decades.This paper provides a comprehensive review of the research progress concerning rigid-flexible composite pavement,aiming to promote its application and address key issues while identifying future directions.The design theory and methodology of rigid-flexible composite pavement are discussed,followed by a description of its structural and mechanical behavior characteristics.The load stress,temperature stress,and their interactive effects between the asphalt layer and the rigid base were analyzed.It is clarified that the asphalt layer serves a dual role as both a“functional layer”and a“structural layer”.Typical distresses of rigid-flexible composite pavement,which primarily occur in the asphalt layer,were discussed.These distresses include reflective cracking,top-down cracking,rutting,and compressive-shear failure.Generally,the integrity of the rigid base and the interlaminar bonding conditions significantly impact the performance and distress of the asphalt layer.The technology for enhancing the performance of rigid-flexible composite pavement is summarized in three aspects:asphalt layer properties,rigid base integrity,and interlaminar bonding condition.The study concludes that developing high-performance pavement materials based on their structural behaviors is an effective approach to improve the performance and durability of rigid-flexible composite pavement.The integrated design of structure and materials represents the future direction of road design.
基金This work was financially supported by the National Key Research and Development Program of China(2018YFB0703801,2018YFB0703802,2016YFB0701303,and 2016YFB0701304)CRRC Tangshan Co.,Ltd.(201750463031).Special thanks to Professor Hong Wang at Shanghai Jiao Tong University for the fruitful discussions and the constructive suggestions/comments.
文摘A data identifier(DID)is an essential tag or label in all kinds of databases—particularly those related to integrated computational materials engineering(ICME),inheritable integrated intelligent manufacturing(I3M),and the Industrial Internet ofThings.With the guidance and quick acceleration of the developme nt of advanced materials,as envisioned by official documents worldwide,more investigations are required to construct relative numerical standards for material informatics.This work proposes a universal DID format consisting of a set of build chains,which aligns with the classical form of identifier in both international and national standards,such as ISO/IEC 29168-1:2000,GB/T 27766-2011,GA/T 543.2-2011,GM/T 0006-2012,GJB 7365-2011,SL 325-2014,SL 607-201&WS 363.2-2011,and QX/T 39-2005.Each build chain is made up of capital letters and numbers,with no symbols.Moreover,the total length of each build chain is not restricted,which follows the formation of the Universal Coded Character Set in the international standard of ISO/IEC 10646.Based on these rules,the proposed DID is flexible and convenient for extendi ng and sharing in and between various cloud-based platforms.Accordingly,classical two-dimensional(2D)codes,including the Hanxin Code,Lots Perception Matrix(LP)Code,Quick Response(Q.R)code,Grid Matrix(GM)code,and Data Matrix(DM)Code,can be constructed and precisely recognized and/or decoded by either smart phones or specific machines.By utilizing these 2D codes as the fingerprints of a set of data linked with cloud-based platforms,progress and updates in the composition-processing-structure-property-performance workflow process can be tracked spontaneously,paving a path to accelerate the discovery and manufacture of advanced materials and enhance research productivity,performance,and collaboration.
基金supported by the National Basic Scientific Research Project of China (No.JCKY2020607B003)CRRC (No.202CDA001)
文摘Artificial intelligent aided design and manufacturing have been recognized as one kind of robust data-driven and data-intensive technologies in the integrated computational material engi-neering(ICME)era.Motivated by the dramatical developments of the services of China Railway High-speed series for more than a decade,it is essential to reveal the foundations of lifecycle man-agement of those trains under environmental conditions.Here,the smart design and manufacturing of welded Q350 steel frames of CR200J series are introduced,presenting the capability and opportu-nity of ICME in weight reduction and lifecycle management at a cost-effective approach.In order to address the required fatigue life time enduring more than 9×10^(6)km,the response of optimized frames to the static and the dynamic loads are comprehensively investigated.It is highlighted that the maximum residual stress of the optimized welded frame is reduced to 69 MPa from 477 MPa of previous existing one.Based on the measured stress and acceleration from the railways,the fatigue life of modified frame under various loading modes could fulfil the requirements of the lifecycle man-agement.Moreover,our recent developed intelligent quality control strategy of welding process mediated by machine learning is also introduced,envisioning its application in the intelligent weld-ing.
文摘Based on the advanced integrated technology of materials preparation and formation, a new pattern Zn-Al-Mg-RE anti-corrosion coating for steel structure sustainable design was manufactured by cored wires and high velocity arc spraying (HVAS) technologies. The developments of thermally sprayed coatings for steel structure protection were described. Based on Al, Zn, Zn-Al and Zn-Al-Mg coatings, the anti-corrosion properties of new-pattern Zn-Al-Mg-RE coating were evaluated through electrochemical methods including electrochemical polarization and electrochemical impedance spectroscopy (EIS) coupled with SEM and XRD. The models of Zn-Al-Mg-RE coating undergoing corrosion with the initial pinhole defect and the latter with accelerated products were also discussed. The results show that Zn-Al-Mg-RE coating exhibites excellent corrosion resistance for long-term immersion, which is helpful for the sustainable design of steel structure in aggressive corrosion conditions. And the corrosion products seem to possess certain self-sealing function.
基金Supported by the National Sci-Tech Support Plan(2015BAD21B05)China Scholarship Council(201408320127)
文摘Amorphous carbon materials play a vital role in adsorbed natural gas(ANG) storage. One of the key issues in the more prevalent use of ANG is the limited adsorption capacity, which is primarily determined by the porosity and surface characteristics of porous materials. To identify suitable adsorbents, we need a reliable computational tool for pore characterization and, subsequently, quantitative prediction of the adsorption behavior. Within the framework of adsorption integral equation(AIE), the pore-size distribution(PSD) is sensitive to the adopted theoretical models and numerical algorithms through isotherm fitting. In recent years, the classical density functional theory(DFT) has emerged as a common choice to describe adsorption isotherms for AIE kernel construction. However,rarely considered is the accuracy of the mean-field approximation(MFA) commonly used in commercial software. In this work, we calibrate four versions of DFT methods with grand canonical Monte Carlo(GCMC) molecular simulation for the adsorption of CH_4 and CO_2 gas in slit pores at 298 K with the pore width varying from 0.65 to 5.00 nm and pressure from 0.2 to 2.0 MPa. It is found that a weighted-density approximation proposed by Yu(WDA-Yu) is more accurate than MFA and other non-local DFT methods. In combination with the trapezoid discretization of AIE, the WDA-Yu method provides a faithful representation of experimental data, with the accuracy and stability improved by 90.0% and 91.2%, respectively, in comparison with the corresponding results from MFA for fitting CO_2 isotherms. In particular, those distributions in the feature pore width range(FPWR)are proved more representative for the pore-size analysis. The new theoretical procedure for pore characterization has also been tested with the methane adsorption capacity in seven activated carbon samples.
基金This study was financially supported by the National Natural Science Foundation of China(No.52072106)the Science and Technology Major Project of Anhui Province(No.202003a05020007)+2 种基金111 Project“New Materials and Technology for Clean Energy”(No.B18018)Fundamental Research Funds for the Central Universities of China(Nos.JZ2019HGBZ0134 and PA2019GDZC0096)the Enterprise Entrusted Project(No.W2021JSKF0868).
文摘Spinel MnCo_(2)O_(4) is a promising energy storage candidate as anode materials in lithium-ion batteries owing to synergistic effects of two intrinsic solid-state redox couples.However,low conductivity,poor rate capacity and rapid capacity fading have seriously impaired its practical applications.To overcome the inferiorities,urchin-like MnCo_(2)O_(4)@C core–shell nanowire arrays have been fabricated directly within a porous copper current collector via a facile hydrothermal method followed by a chemical vapor deposition carbonization process.In a typical nanowire,the core is composed of interconnected MnCo_(2)O_(4)nanoparticles and the shell shows as a thin amorphous carbon layer.The integrated MnCo_(2)O_(4)@C/Cu structure could act as working anodes without using additives or polymer binders.While MnCo_(2)O_(4)@C/Cu possesses slightly longer Li-ion insertion/desertion pathway than that of MnCo_(2)O_(4)/Cu,the carbon shell could effectively prevent the pulverization of MnCo_(2)O_(4) and lower down charge transfer resistance and actively participate in Li-ion cycles.The rearrangement of carbon atoms during lithiation/delithiation cycling could inhibit the formation of passive solid electrolyte interphase films.As a result,the MnCo_(2)O_(4)@C/Cu electrode presents superior rate capacity(600 mAh·g^(−1) at 1 A·g^(−1)) and better stability(797 mAh·g^(−1) after 200 cycles at 100 mA·g^(−1)).The excellent reversible Li ion storage capacity,cycling stability and rate capacity endow MnCo_(2)O_(4)@C/Cu great potential as stable and high output integrated anode materials in Li-ion batteries.
基金supported by the National Basic Research Program of China ("973" Project) (Grant No. 2010CB832700)the Science and Technology Development Fundation of Academy of Engineering Physics(Grant No. 2008A0302011)
文摘A static and dynamic collaborative optimization method for materials and structure with uniform periodic microstructure is presented.The sensitivity formulae of hierarchical optimization,i.e.,material design,structure design and integrated design for porous metals,are given.On the base of the hierarchical optimization model,numerical experiments of an MBB beam and a cantilever one were carried out.Based on porous metals bearing multi-functionality,the differences and applicability of hierarchical optimization are discussed in the structure loading field.It is concluded that structure design is mainly oriented to structure efficiency,material design is mainly oriented to multi-functionality,and integrated design is oriented to structure efficiency and multi-functionality.This work provides some useful ideas for the selection of porous metals design method.
基金supported by the MOST (Ministry of Science and Technology of China) (No. 2017YFA0206701)NSFC (National Natural Science Foundation of China) (Nos. 51602218, 21573116, 11604242)+1 种基金MOE (Ministry of Education of China) (No. B12015)Tianjin Basic and High-Tech Development (No. 15JCYBJC17300)
文摘Since carbon nanotubes(CNTs) possess unique one dimensional(1D) structure, considerable attention has been paid to constructing CNTs into macroscopic materials with different dimensions, including 1D fibers,2D films, and 3D foams. Such macroscopic CNT materials exhibit high conductivity, large surface area, as well as good mechanical properties, and thus can be directly used as the flexible supercapacitor(SC) electrodes or the scaffolds for supporting pseudo-capacitive electrode materials. Based on these macroscopic CNT electrodes, diverse SCs with different structures, including flexible, stretchable and/or compressible fiber and thin film SCs, have been designed. This review provides an overview of recent progress towards the development of flexible SCs based on macroscopic CNTs-based electrodes, with a focus on electrode preparation and configuration design as well as their integration with other multifunctional devices.Future development and prospects in the CNTs-based flexible SCs are also discussed.
基金financially supported by the Peking University Biomed-X Foundation,China。
文摘The growing demand for brilliant smile and tooth whitening has led to the increasing significance of tooth whitening methods.However,the development of tooth whitening materials with high efficiency and safety has been considered to be an urgent challenge.Here,we report a novel tooth whitening strategy,which overcomes the limitation of conventional methods,shows excellent tooth whitening efficiency and safety,and even exhibits outstanding antibacterial activity.Inspired by stomata and chloroplasts in green leaves,we have developed an integrated two-phase free radical hydrogel(TP-GEL),which integrates solid-phase and liquid-phase free radical functional components fabricated by cold plasma technology.TP-GEL demonstrated safe and ultrafast tooth-whitening effect with or without visible light,which can be more significant than that of 30% H_(2)O_(2),the commonly whitening material in dental clinical practice.More importantly,we also avoid the damage to enamel,such as microhardness,roughness,surface morphology.Benefiting from free radicals,much higher antibacterial properties than commercial products(Chlorhexidine)was obtained.This research provides fundamental design criteria for the development of dual functional oral health care materials with advanced tooth whitening and antibacterial activity.
基金supported by the National Natural Science Foundation of China(Grant No.51375082)
文摘Based on the results of slot milling experiments on the DD5 Ni-based single crystal superalloy(001) crystal plane along the [110]crystal direction, in this paper, efforts were devoted to investigate the tool wear process, wear mechanism and failure modes of the physical vapor deposition(PVD)-AlTiN and TiAlN coated tools under dry milling and water-based minimum quantity lubrication(MQL) conditions. The scanning electron microscope(SEM) morphological observation and energy dispersive X-ray spectroscopy(EDX) elements analysis methods were adopted. Moreover, under the water-based MQL condition, the surface integrity such as surface roughness, dimensional and shape accuracy, microhardness and microstructure alteration were researched. The results demonstrated that the tool edge severe adhesion with the work material, induced by the high Al content in the PVD-AlTiN coating caused the catastrophic tool tip fracture. In contrast, the PVD-TiAlN tool displayed a steady and uniform minor flank wear, even though the material peeling and slight chipping also occurred in the final stage. In addition, due to the high effective cooling and lubricating actions of the water-based MQL method, the PVD-TiAlN coated tool demonstrated intact tip geometry; consequently it could be repaired and reused even if the failure criterion was attained. Moreover, as the accumulative milling length and the tool wear increased, all indicators of the surface integrity forehand were deteriorated.