Ti0.5Al0.25Ni0.25 alloy prepared by vacuum induction melting was studied.The phase composition was analyzed with X-ray technique and EDS analysis,and its electrochemical properties were investigated at various tempera...Ti0.5Al0.25Ni0.25 alloy prepared by vacuum induction melting was studied.The phase composition was analyzed with X-ray technique and EDS analysis,and its electrochemical properties were investigated at various temperatures.Electrochemical reaction kinetic parameters were also studied with proper electrochemical techniques.The influence of the secondary corrosion reaction on the anodic linear polarization measurement was also analyzed by theoretical simulation.The results show that,proper ball-milling with nickel powders is beneficial to electrochemical performance.The theoretical simulation proves that,the existence of the side reaction can disturb the measurement of electrochemical reaction kinetic parameters.展开更多
A nanowire （NW） structure provides an alternative scheme for deep ultraviolet light emitting diodes （DUV-LEDs） that promises high material quality and better light extraction efficiency （LEE）. In this report, we...A nanowire （NW） structure provides an alternative scheme for deep ultraviolet light emitting diodes （DUV-LEDs） that promises high material quality and better light extraction efficiency （LEE）. In this report, we investigate the influence of the tapering angle of closely packed AIGaN NWs, which is found to exist naturally in molecular beam epitaxy （MBE） grown NW structures, on the LEE of NW DUV-LEDs. It is observed that, by having a small tapering angle, the vertical extraction is greatly enhanced for both transverse magnetic （TM） and transverse elec- tric （TE） polarizations. Most notably, the vertical extraction of TM emission increased from 4.8% to 24.3%, which makes the LEE reasonably large to achieve high-performance DUV-LEDs. This is because the breaking of symmetry in the vertical direction changes the propagation of the light significantly to allow more coupling into radiation modes. Finally, we introduce errors to the NW positions to show the advantages of the tapered NW structures can be projected to random closely packed NW arrays. The results obtained in this paper can provide guidelines for designing efficient NW DUV-LEDs.展开更多
A density functional theory (DFT)-calculation scheme for constructing the modified embedded atom method (MEAM) potentials for face-centered cubic (fcc) metals is presented. The input quantities are carefully selected ...A density functional theory (DFT)-calculation scheme for constructing the modified embedded atom method (MEAM) potentials for face-centered cubic (fcc) metals is presented. The input quantities are carefully selected and a more reliable DFT approach for surface energy determination is introduced in the parameterization scheme, enabling MEAM to precisely predict the surface and nanoscale properties of metallic materials. Molecular dynamics simulations on Pt and Au crystals show that the parameterization employed leads to significantly improved accuracy of MEAM in calculating the surface and nanoscale properties, with the results agreeing well with both DFT calculations and experimental observations. The present study implies that rational DFT parameterization of MEAM may lead to a theoretical tool to bridge the gap between nanoscale theoretical simulations and DFT calculations.展开更多
We numerically simulate a photonics phenomenon of what we call intensity inversion between red and green fluorescence in oxyfluoride nanophase vitroceramics Er(1%)Yb(8%):FOV through the integration of whole fluoresce...We numerically simulate a photonics phenomenon of what we call intensity inversion between red and green fluorescence in oxyfluoride nanophase vitroceramics Er(1%)Yb(8%):FOV through the integration of whole fluorescence’s theories.We found that it is essential to introduce a coefficient presenting the difference between the Stokes energy transfer and anti-Stokes energy transfer processes in nano-material when calculating the energy transfer rate.Under this consideration,and with the total crystallized volume ratio set to be 17.6%,the simulation results of the population probabilities values of all energy levels of Er^(3+) ion are coincident with the experimental result perfectly.展开更多
In this paper,using a nonlinear low-order barotropic system with orography and momentum forcing as well as dissipation,we have theoretically calculated the two kinds of curves for the seasonal northward movement of su...In this paper,using a nonlinear low-order barotropic system with orography and momentum forcing as well as dissipation,we have theoretically calculated the two kinds of curves for the seasonal northward movement of subtropical highs.It has been shown that the theoretical results resemble basically with the analysed results of wave spectrum data.展开更多
In recent years,due to the increasing demand for portable electronic devices,rechargeable solid-state battery technology has developed rapidly.Lithium-ion batteries are the systems of choice,offering high energy densi...In recent years,due to the increasing demand for portable electronic devices,rechargeable solid-state battery technology has developed rapidly.Lithium-ion batteries are the systems of choice,offering high energy density,flexible and lightweight design,and longer lifespan than comparable battery technologies.Therefore,a better understanding of the relationship between electrochemical mechanism and structural properties from theory and experiment will enable us to accelerate the development of high-performance and security batteries.This review discusses the interplay between theoretical calculation and experiment in the study of lithium ion battery materials.We introduce the application of theoretical calculation method in solid-state batteries through the combination of theory and experiment.We present the concept and assembly technology of solid-state batteries are reviewed.The basic parameters of solid-state electrolytes,especially sulfide-based solid-state electrolytes and their interface mechanisms with high-voltage cathode materials,are analyzed by theoretical methods.We present an overview on the scientific challenges,fundamental mechanisms,and design strategies for solid-state batteries,especially focusing on the issues of stability on solid-state electrolytes and the associated interfaces with both cathode and electrolyte.Owing to the theoretical models,we can not only reveal the unprecedented mechanism from the atomic scale,but also analyze the interface problems in the battery thoroughly,thus effectively designing more promising electrolyte and interface coating materials.It blazed a new trial for engineering an interphase with improved interfacial compatibility for a long-term cyclability.展开更多
The personnel in refuge chamber absorb O_2 and exhale CO_2 all the time. Supplying O_2 and removing CO_2 are the basic function of refuge chamber. After disaster occurs, the supply of the compressed air or oxygen for ...The personnel in refuge chamber absorb O_2 and exhale CO_2 all the time. Supplying O_2 and removing CO_2 are the basic function of refuge chamber. After disaster occurs, the supply of the compressed air or oxygen for personnel in refuge chamber is limited. Thus, how to effectively use the compressed air and oxygen and try to improve the time of supply has a great significance. Supplying more oxygen will result in waste, while supplying less oxygen will cause its concentration to be lower, and harm life safety. This research uses the theoretical calculation and numerical simulation, finds critical gas supply for refuge chamber, and illuminates the change law of gas concentration with critical gas supply in refuge chamber,which provides theoretical guidance for effective use of compressed air and oxygen in refuge chamber.展开更多
In our previous work, it was found that large electrospun from chlorinated polypropylene solution doped Bird＇s Nest patterned nanofibrous membranes can be simply with an ionic liquid, and a plausible formation mechan...In our previous work, it was found that large electrospun from chlorinated polypropylene solution doped Bird＇s Nest patterned nanofibrous membranes can be simply with an ionic liquid, and a plausible formation mechanism of Bird＇s Nest patterned architectures was proposed. Here, we use Ansoft Maxwell version 12 software （3D, electrostatic solver） to simulate the electrical field distribution of the electrospinning setup, and to clarify the rationality of proposed formation mechanism. Calculation results clearly show that the introduction of charged nanofibrous bundles would produce a similar patterned electrical field distribution, which definitely confirms the important role of surface residual charges. The proposed mechanism can be well extended to other polymer systems including polystyrene, poly（acrylonitrile-co-acrylic acid） and chitosan/poly（ethylene oxide）.展开更多
Heterogeneous catalysis remains at the core of various bulk chemical manufacturing and energy conversion processes,and its revolution necessitates the hunt for new materials with ideal catalytic activities and economi...Heterogeneous catalysis remains at the core of various bulk chemical manufacturing and energy conversion processes,and its revolution necessitates the hunt for new materials with ideal catalytic activities and economic feasibility.Computational high-throughput screening presents a viable solution to this challenge,as machine learning(ML)has demonstrated its great potential in accelerating such processes by providing satisfactory estimations of surface reactivity with relatively low-cost information.This review focuses on recent progress in applying ML in adsorption energy prediction,which predominantly quantifies the catalytic potential of a solid catalyst.ML models that leverage inputs from different categories and exhibit various levels of complexity are classified and discussed.At the end of the review,an outlook on the current challenges and future opportunities of ML-assisted catalyst screening is supplied.We believe that this review summarizes major achievements in accelerating catalyst discovery through ML and can inspire researchers to further devise novel strategies to accelerate materials design and,ultimately,reshape the chemical industry and energy landscape.展开更多
Acetylacetone(AcAc)is a typical class ofβ-diketones with broad industrial applications due to the property of the keto-enol isomers,but its isomerization and chemical reactions at the air-droplet interface are still ...Acetylacetone(AcAc)is a typical class ofβ-diketones with broad industrial applications due to the property of the keto-enol isomers,but its isomerization and chemical reactions at the air-droplet interface are still unclear.Hence,using combined molecular dynamics and quantum chemistry methods,the heterogeneous chemistry of AcAc at the air-droplet interface was investigated,including the attraction of AcAc isomers by the droplets,the distribution of isomers at the air-droplet interface,and the hydration reactions of isomers at the air-droplet interface.The results reveal that the preferential orientation of two AcAc isomers(keto-and enol-AcAc)to accumulate and accommodate at the acidic air-droplet interface.The isomerization of two AcAc isomers at the acidic air-droplet interface is more favorable than that at the neutral air-droplet interface because the“water bridge”structure is destroyed by H_(3)O^(+),especially for the isomerization from keto-Ac Ac to enol-AcAc.At the acidic air-droplet interface,the carbonyl or hydroxyl O-atoms of two AcAc isomers display an energetical preference to hydration.Keto-diol is the dominant products to accumulate at the air-droplet interface,and excessive keto-diol can enter the droplet interior to engage in the oligomerization.The photooxidation reaction of AcAc will increase the acidity of the air-droplet interface,which indirectly facilitate the uptake and formation of more keto-diol.Our results provide an insight into the heterogeneous chemistry ofβ-diketones and their influence on the environment.展开更多
Zinc-air batteries(ZABs)offer tremendous potential in various industries and daily life due to their excellent energy density,safety and affordability.However,the practical application of ZABs has been severely hinder...Zinc-air batteries(ZABs)offer tremendous potential in various industries and daily life due to their excellent energy density,safety and affordability.However,the practical application of ZABs has been severely hindered by challenges such as high low round-trip efficiencies and overpotential,primarily attributed to the inherent sluggish kinetics in the oxygen evolution reaction(OER)of air electrocatalysts.To address these issues effectively and economically,heterojunction engineering accompanied by interfacial chemistry emerges as an ideal approach to designing efficient OER electrocatalysts.Herein,a novel heterogeneous interfacial chemical structure,namely NiCoP/NiFe LDH(layered double hydroxide),needle-like NiCoP and NiFe LDH nanosheets were assembled from cores and shells,respectively.Remarkably,the NiCoP/NiFe LDH-based ZABs have an exceptionally long cycle life of 238 h,far superior to Pt/C+Ir/C batteries(~97 h).Theoretical calculations and experimental results demonstrate that NiCoP/NiFe LDH possesses tunable interfacial chemistry,demonstrating significant electronic,coordination,geometric and synergistic effects.These enhancements dramatically improve the active site density,intrinsic activity and electrochemical durability of the catalyst.In summary,this work provides a solid foundation for the development of costeffective OER electrocatalysts for electrochemical energy devices.展开更多
Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is...Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is now generating widespread interest in boosting the conversion effi-ciency of solar energy.In the past decade,computational technologies and theoretical simulations have led to a major leap in the development of high-throughput computational screening strategies for novel high-efficiency photocatalysts.In this viewpoint,we started with introducing the challenges of photocatalysis from the view of experimental practice,especially the inefficiency of the traditional“trial and error”method.Sub-sequently,a cross-sectional comparison between experimental and high-throughput computational screening for photocatalysis is presented and discussed in detail.On the basis of the current experimental progress in photocatalysis,we also exemplified the various challenges associated with high-throughput computational screening strategies.Finally,we offered a preferred high-throughput computational screening procedure for pho-tocatalysts from an experimental practice perspective(model construction and screening,standardized experiments,assessment and revision),with the aim of a better correlation of high-throughput simulations and experimental practices,motivating to search for better descriptors.展开更多
The electrocatalytic water splitting technology can generate highpurity hydrogen without emitting carbon dioxide,which is in favor of relieving environmental pollution and energy crisis and achieving carbon neutrality...The electrocatalytic water splitting technology can generate highpurity hydrogen without emitting carbon dioxide,which is in favor of relieving environmental pollution and energy crisis and achieving carbon neutrality.Electrocatalysts can effectively reduce the reaction energy barrier and increase the reaction efficiency.Facet engineering is considered as a promising strategy in controlling the ratio of desired crystal planes on the surface.Owing to the anisotropy,crystal planes with different orientations usually feature facet-dependent physical and chemical properties,leading to differences in the adsorption energies of oxygen or hydrogen intermediates,and thus exhibit varied electrocatalytic activity toward hydrogen evolution reaction(HER)and oxygen evolution reaction(OER).In this review,a brief introduction of the basic concepts,fundamental understanding of the reaction mechanisms as well as key evaluating parameters for both HER and OER are provided.The formation mechanisms of the crystal facets are comprehensively overviewed aiming to give scientific theory guides to realize dominant crystal planes.Subsequently,three strategies of selective capping agent,selective etching agent,and coordination modulation to tune crystal planes are comprehensively summarized.Then,we present an overview of significant contributions of facet-engineered catalysts toward HER,OER,and overall water splitting.In particular,we highlight that density functional theory calculations play an indispensable role in unveiling the structure–activity correlation between the crystal plane and catalytic activity.Finally,the remaining challenges in facet-engineered catalysts for HER and OER are provided and future prospects for designing advanced facet-engineered electrocatalysts are discussed.展开更多
Lithium metal anode(LMA) is a promising candidate for achieving next-generation high-energy-density batteries due to its ultrahigh theoretical capacity and most negative electrochemical potential. However, the practic...Lithium metal anode(LMA) is a promising candidate for achieving next-generation high-energy-density batteries due to its ultrahigh theoretical capacity and most negative electrochemical potential. However, the practical application of lithium metal battery(LMB) is largely retarded by the instable interfaces, uncontrolled dendrites, and rapid capacity deterioration. Herein, we present a comprehensive overview towards the working principles and inherent challenges of LMAs. Firstly, we diligently summarize the intrinsic mechanism of Li stripping and plating process. The recent advances in atomic and mesoscale simulations which are crucial in guiding mechanism study and material design are also summarized. Furthermore, the advanced engineering strategies which have been proved effective in protecting LMAs are systematically reviewed, including electrolyte optimization, artificial interface, composite/alloy anodes and so on. Finally, we highlight the current limitations and promising research directions of LMAs. This review sheds new lights on deeply understanding the intrinsic mechanism of LMAs, and calls for more endeavors to realize practical Li metal batteries.展开更多
Directly driven ablative Rayleigh Taylor （R-T） instability of modulated CH targets was studied using the face- on X-ray radiography on the Shen-Guang II device. We obtained temporal evolution images of the R-T insta...Directly driven ablative Rayleigh Taylor （R-T） instability of modulated CH targets was studied using the face- on X-ray radiography on the Shen-Guang II device. We obtained temporal evolution images of the R-T instability perturbation. The RT instability growth factor has been obtained by using the methods of fast Fourier transform and seeking the difference of light intensity between the peak and the valley of the targets. Through comparison with the the theoretical simulation, we found that the experimental data had a good agreement with the theoretical simulation results before 1.8 ns. and was lower than the theoretical simulation results after that.展开更多
In conventional ethylene carbonate(EC)/propylene carbonate(PC)electrolyte,sodium metal reacts spontaneously and deleteriously with solvent molecules.This significantly limits the practical feasibility of high-voltage ...In conventional ethylene carbonate(EC)/propylene carbonate(PC)electrolyte,sodium metal reacts spontaneously and deleteriously with solvent molecules.This significantly limits the practical feasibility of high-voltage sodium metal batteries based on Na metal chemistry.Herein,we present a sodium metal alloy strategy via introducing NaIn and Na_(2)In phases in a Na/In/C composite,aiming at boosting Na ion deposition stability in the common EC/PC electrolyte.Symmetric cells with Na/In/C electrodes achieve an impressive long-term cycling capability at 1 mA cm^(-2)(>870 h)and 5 mA cm^(-2)(>560 h),respectively,with a capacity of 1 mAh cm^(-2).In situ optical microscopy clearly unravels a stable Na ion dynamic deposition process on the Na/In/C composite electrode surface,attributing to a dendrite-free and smooth morphology.Furthermore,theoretical simulations reveal intrinsic mechanism for the reversible Na ion deposition behavior with the composite Na/In/C electrode.Upon pairing with a highvoltage NaVPOF cathode,Na/In/C anode illustrates a better suitability in SMB s.This work promises an alternative alloying strategy for enhancing Na metal interfacial stability in the common EC/PC electrolyte for their future applications.展开更多
The soft rock's heterogeneity and nonlinear mechanical behavior cause extremely difficult maintenance on the soft rock roadway. Aiming at the asymmetric deformation and destruction phenomenon appearing after excav...The soft rock's heterogeneity and nonlinear mechanical behavior cause extremely difficult maintenance on the soft rock roadway. Aiming at the asymmetric deformation and destruction phenomenon appearing after excavating and supporting the 7101 air return way in Meihe mine, this paper comprehensively adopted a variety of methods to analyze the roadway surrounding rock deformation rule, obtaining the roadway surrounding rock stress and plastic zone distribution rule under no supporting condition and the roadway surrounding rock deformation features under original symmetric supporting condition.Furthermore, this paper revealed the catastrophe mechanism, and proposed the concept of ‘‘weak structure'' and the disaster countermeasure of ‘‘overall stabilizing the roadway and strengthening the support of weak structure''. The industrial test shows that the disaster control technology can realize the coordination deformation of the supporting structure and roadway surrounding rock, thus significantly controlling the deformation of roadway surrounding rock.展开更多
To achieve better observation for sea surface,a new generation of wide-swath interferometric altimeter satellites is proposed.Before satellite launch,it is particularly important to study the data processing methods a...To achieve better observation for sea surface,a new generation of wide-swath interferometric altimeter satellites is proposed.Before satellite launch,it is particularly important to study the data processing methods and carry out the detailed error analysis of ocean satellites,because it is directly related to the ultimate ability of satellites to capture ocean information.For this purpose,ocean eddies are considered a specific case of ocean signals,and it can cause significant changes in sea surface elevation.It is suitable for theoretical simulation of the sea surface and systematic simulation of the altimeter.We analyzed the impacts of random error and baseline error on the sea surface and ocean signals and proposed a combined strategy of low-pass filtering,empirical orthogonal function(EOF)decomposition,and linear fitting to remove the errors.Through this strategy,sea surface anomalies caused by errors were considerably improved,and the capability of satellite for capturing ocean information was enhanced.Notably,we found that the baseline error in sea surface height data was likely to cause inaccuracy in eddy boundary detection,as well as false eddy detection.These abnormalities could be prevented for"clean"sea surface height after the errors removal.展开更多
The Li-O_(2) battery(LOB)has attracted growing interest,including for its great potential in next-generation energy storage systems due to its extremely high theoretical specific capacity.However,a series of challenge...The Li-O_(2) battery(LOB)has attracted growing interest,including for its great potential in next-generation energy storage systems due to its extremely high theoretical specific capacity.However,a series of challenges have seriously hindered LOB development,such as sluggish kinetics during the oxygen reduction and oxygen evolution reactions(ORR/OER)at the cathode,the formation of lithium dendrites,and undesirable corrosion at the lithium metal anode.Herein,we propose a strategy based on the ultra-low loading of atomic Ni catalysts to simultaneously boost the ORR/OER at the cathode while stabilizing the Li metal anode.The resultant LOB delivers a superior discharge capacity(>16,000 mAh g^(-1)),excellent long-term cycling stability(>200 cycles),and enhanced high rate capability(>300 cycles@500 mA g^(-1)).The working mechanisms of these atomic Ni catalysts are revealed through carefully designed in situ experiments and theoretical calculations.This work provides a novel research paradigm for designing high-performance LOBs that are useable in practical applications.展开更多
Based on optofluidics and whispering gallery mode(WGM)theory,here an optofluidic refractive index sensor with microtube-coupled suspended core fiber(SCF)is proposed.It solves the issues of general sensors with microca...Based on optofluidics and whispering gallery mode(WGM)theory,here an optofluidic refractive index sensor with microtube-coupled suspended core fiber(SCF)is proposed.It solves the issues of general sensors with microcavity-coupled fiber taper such as too fragile,unstable performance due to open coupling,poor portability and repeatability,while overcoming the poor performance of low refractive index sensing in general full-package fiber sensors.The sensor only needs a very small amount of liquid sample(about 1.8 nL).The proposed sensor combines the excellent performance of full package,optofluidics and WGM resonator.The resonant characteristics and sensing performance of the sensor are analyzed and discussed by the theoretical simulation.The simulation results indicate that the sensor has a wide refractive index sensing range(1.330-1.700)and good performance.The resonance wavelength shift has a good linear relationship with the liquid refractive index variation.In the low refractive index region,the sensitivity is 222.5-247.5 nm/RIU,Q-factor is 1.03×10^(3) and the detection limit is 3.64×10^(-4) RIU.In the medium and high refractive index regions,the sensitivity is 564.4-846.2 nm/RIU,Q-factor is up to 8.62×10^(4),and the detection limit can be as low as 1.29×10^(-6) RIU.The sensor exhibits a high sensitivity,a high Q-factor and a very low detection limit.展开更多
文摘Ti0.5Al0.25Ni0.25 alloy prepared by vacuum induction melting was studied.The phase composition was analyzed with X-ray technique and EDS analysis,and its electrochemical properties were investigated at various temperatures.Electrochemical reaction kinetic parameters were also studied with proper electrochemical techniques.The influence of the secondary corrosion reaction on the anodic linear polarization measurement was also analyzed by theoretical simulation.The results show that,proper ball-milling with nickel powders is beneficial to electrochemical performance.The theoretical simulation proves that,the existence of the side reaction can disturb the measurement of electrochemical reaction kinetic parameters.
基金King Abdullah University of Science and Technology(KAUST)(KAUST Baseline Fund BAS/1/1614-01-01,KAUST Baseline Fund BAS/1/1664-01-01,KAUST Equipment Fund BAS/1/1664-01-07)National Natural Science Foundation of China(NSFC)(61774065)
文摘A nanowire （NW） structure provides an alternative scheme for deep ultraviolet light emitting diodes （DUV-LEDs） that promises high material quality and better light extraction efficiency （LEE）. In this report, we investigate the influence of the tapering angle of closely packed AIGaN NWs, which is found to exist naturally in molecular beam epitaxy （MBE） grown NW structures, on the LEE of NW DUV-LEDs. It is observed that, by having a small tapering angle, the vertical extraction is greatly enhanced for both transverse magnetic （TM） and transverse elec- tric （TE） polarizations. Most notably, the vertical extraction of TM emission increased from 4.8% to 24.3%, which makes the LEE reasonably large to achieve high-performance DUV-LEDs. This is because the breaking of symmetry in the vertical direction changes the propagation of the light significantly to allow more coupling into radiation modes. Finally, we introduce errors to the NW positions to show the advantages of the tapered NW structures can be projected to random closely packed NW arrays. The results obtained in this paper can provide guidelines for designing efficient NW DUV-LEDs.
基金supported by the National Natural Science Foundation of China (Grant Nos. 20973131, 50632050)the Education Ministry of China under the program for New Century Excellent Talents in Universi-ties of China (NCET-06-0612)
文摘A density functional theory (DFT)-calculation scheme for constructing the modified embedded atom method (MEAM) potentials for face-centered cubic (fcc) metals is presented. The input quantities are carefully selected and a more reliable DFT approach for surface energy determination is introduced in the parameterization scheme, enabling MEAM to precisely predict the surface and nanoscale properties of metallic materials. Molecular dynamics simulations on Pt and Au crystals show that the parameterization employed leads to significantly improved accuracy of MEAM in calculating the surface and nanoscale properties, with the results agreeing well with both DFT calculations and experimental observations. The present study implies that rational DFT parameterization of MEAM may lead to a theoretical tool to bridge the gap between nanoscale theoretical simulations and DFT calculations.
基金The research was supported by the National Natural Science Foundation of China(10674019).
文摘We numerically simulate a photonics phenomenon of what we call intensity inversion between red and green fluorescence in oxyfluoride nanophase vitroceramics Er(1%)Yb(8%):FOV through the integration of whole fluorescence’s theories.We found that it is essential to introduce a coefficient presenting the difference between the Stokes energy transfer and anti-Stokes energy transfer processes in nano-material when calculating the energy transfer rate.Under this consideration,and with the total crystallized volume ratio set to be 17.6%,the simulation results of the population probabilities values of all energy levels of Er^(3+) ion are coincident with the experimental result perfectly.
文摘In this paper,using a nonlinear low-order barotropic system with orography and momentum forcing as well as dissipation,we have theoretically calculated the two kinds of curves for the seasonal northward movement of subtropical highs.It has been shown that the theoretical results resemble basically with the analysed results of wave spectrum data.
基金financial support from the National Natural Science Foundation of China(Nos.52171082 and 51001091)the Program for Innovative Research Team(in Science and Technology)in University of Henan Province(No.21IRTSTHN003)+2 种基金partially supported by the Provincial Scientific Research Program of Henan(No.182102310815)Nuclear Material Technology Innovation Fund for National Defense Technology Industry(No.ICNM-2021-YZ-02)the Science and Technology Project of Henan Province(No.232102241036).
文摘In recent years,due to the increasing demand for portable electronic devices,rechargeable solid-state battery technology has developed rapidly.Lithium-ion batteries are the systems of choice,offering high energy density,flexible and lightweight design,and longer lifespan than comparable battery technologies.Therefore,a better understanding of the relationship between electrochemical mechanism and structural properties from theory and experiment will enable us to accelerate the development of high-performance and security batteries.This review discusses the interplay between theoretical calculation and experiment in the study of lithium ion battery materials.We introduce the application of theoretical calculation method in solid-state batteries through the combination of theory and experiment.We present the concept and assembly technology of solid-state batteries are reviewed.The basic parameters of solid-state electrolytes,especially sulfide-based solid-state electrolytes and their interface mechanisms with high-voltage cathode materials,are analyzed by theoretical methods.We present an overview on the scientific challenges,fundamental mechanisms,and design strategies for solid-state batteries,especially focusing on the issues of stability on solid-state electrolytes and the associated interfaces with both cathode and electrolyte.Owing to the theoretical models,we can not only reveal the unprecedented mechanism from the atomic scale,but also analyze the interface problems in the battery thoroughly,thus effectively designing more promising electrolyte and interface coating materials.It blazed a new trial for engineering an interphase with improved interfacial compatibility for a long-term cyclability.
基金supported by the National Natural Science Foundation of China(Grant Nos.51504251,51404263)the National Natural Science Foundation of Jiangsu of China(Nos.BK20140187,BK20130203)+4 种基金the Fundamental Research Funds for the Central Universities(2015QNB01)the Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD)the Central Universities Special Funds for Fundamental Research Funds of the China University of Mining and Technology(No.2014ZDPY04)the Innovation Team of CUMT(2014QN001)the Natural Science Foundation of Jiangsu Province(No.BK2012571)
文摘The personnel in refuge chamber absorb O_2 and exhale CO_2 all the time. Supplying O_2 and removing CO_2 are the basic function of refuge chamber. After disaster occurs, the supply of the compressed air or oxygen for personnel in refuge chamber is limited. Thus, how to effectively use the compressed air and oxygen and try to improve the time of supply has a great significance. Supplying more oxygen will result in waste, while supplying less oxygen will cause its concentration to be lower, and harm life safety. This research uses the theoretical calculation and numerical simulation, finds critical gas supply for refuge chamber, and illuminates the change law of gas concentration with critical gas supply in refuge chamber,which provides theoretical guidance for effective use of compressed air and oxygen in refuge chamber.
基金financially supported by the National Natural Science Foundation of China (No.50933006)Zhejiang Provincial Innovative Research Team (No.2009R50004)
文摘In our previous work, it was found that large electrospun from chlorinated polypropylene solution doped Bird＇s Nest patterned nanofibrous membranes can be simply with an ionic liquid, and a plausible formation mechanism of Bird＇s Nest patterned architectures was proposed. Here, we use Ansoft Maxwell version 12 software （3D, electrostatic solver） to simulate the electrical field distribution of the electrospinning setup, and to clarify the rationality of proposed formation mechanism. Calculation results clearly show that the introduction of charged nanofibrous bundles would produce a similar patterned electrical field distribution, which definitely confirms the important role of surface residual charges. The proposed mechanism can be well extended to other polymer systems including polystyrene, poly（acrylonitrile-co-acrylic acid） and chitosan/poly（ethylene oxide）.
基金supported by the National Natural Science Foundation of China(22109020 and 22109082).
文摘Heterogeneous catalysis remains at the core of various bulk chemical manufacturing and energy conversion processes,and its revolution necessitates the hunt for new materials with ideal catalytic activities and economic feasibility.Computational high-throughput screening presents a viable solution to this challenge,as machine learning(ML)has demonstrated its great potential in accelerating such processes by providing satisfactory estimations of surface reactivity with relatively low-cost information.This review focuses on recent progress in applying ML in adsorption energy prediction,which predominantly quantifies the catalytic potential of a solid catalyst.ML models that leverage inputs from different categories and exhibit various levels of complexity are classified and discussed.At the end of the review,an outlook on the current challenges and future opportunities of ML-assisted catalyst screening is supplied.We believe that this review summarizes major achievements in accelerating catalyst discovery through ML and can inspire researchers to further devise novel strategies to accelerate materials design and,ultimately,reshape the chemical industry and energy landscape.
基金supported by the Guangdong Basic and Applied Basic Research Foundation(No.2019B151502064)the National Natural Science Foundation of China(Nos.42077189,42020104001,and 42277081)+3 种基金the Local Innovative and Research Teams Project of Guangdong Pearl River Talents Program(No.2017BT01Z032)the Science and Technology Key Project of Guangdong ProvinceChina(No.2019B110206002)the Guangdong Provincial Key R&D Program(No.2022-GDUT-A0007)。
文摘Acetylacetone(AcAc)is a typical class ofβ-diketones with broad industrial applications due to the property of the keto-enol isomers,but its isomerization and chemical reactions at the air-droplet interface are still unclear.Hence,using combined molecular dynamics and quantum chemistry methods,the heterogeneous chemistry of AcAc at the air-droplet interface was investigated,including the attraction of AcAc isomers by the droplets,the distribution of isomers at the air-droplet interface,and the hydration reactions of isomers at the air-droplet interface.The results reveal that the preferential orientation of two AcAc isomers(keto-and enol-AcAc)to accumulate and accommodate at the acidic air-droplet interface.The isomerization of two AcAc isomers at the acidic air-droplet interface is more favorable than that at the neutral air-droplet interface because the“water bridge”structure is destroyed by H_(3)O^(+),especially for the isomerization from keto-Ac Ac to enol-AcAc.At the acidic air-droplet interface,the carbonyl or hydroxyl O-atoms of two AcAc isomers display an energetical preference to hydration.Keto-diol is the dominant products to accumulate at the air-droplet interface,and excessive keto-diol can enter the droplet interior to engage in the oligomerization.The photooxidation reaction of AcAc will increase the acidity of the air-droplet interface,which indirectly facilitate the uptake and formation of more keto-diol.Our results provide an insight into the heterogeneous chemistry ofβ-diketones and their influence on the environment.
基金financially supported by the National Natural Science Foundation of China(Nos.22309023 and22179014)China Postdoctoral Science Foundation(No.2022M720593)+3 种基金the Scientific Research Foundation of Chongqing University of Technology(Nos.2022ZDZ011 and 2022PYZ026)the Youth Project of Science and Technology Research Program of Chongqing Municipal Education Commission of China(No.KJQN202201127)the Natural Science Foundation of Chongqing(No.CSTB2022NSCQ-MSX0270)the Special Funding for Research Projects of Chongqing Human Resources and Social Security Bureau(No.2022CQBSHTB1023)。
文摘Zinc-air batteries(ZABs)offer tremendous potential in various industries and daily life due to their excellent energy density,safety and affordability.However,the practical application of ZABs has been severely hindered by challenges such as high low round-trip efficiencies and overpotential,primarily attributed to the inherent sluggish kinetics in the oxygen evolution reaction(OER)of air electrocatalysts.To address these issues effectively and economically,heterojunction engineering accompanied by interfacial chemistry emerges as an ideal approach to designing efficient OER electrocatalysts.Herein,a novel heterogeneous interfacial chemical structure,namely NiCoP/NiFe LDH(layered double hydroxide),needle-like NiCoP and NiFe LDH nanosheets were assembled from cores and shells,respectively.Remarkably,the NiCoP/NiFe LDH-based ZABs have an exceptionally long cycle life of 238 h,far superior to Pt/C+Ir/C batteries(~97 h).Theoretical calculations and experimental results demonstrate that NiCoP/NiFe LDH possesses tunable interfacial chemistry,demonstrating significant electronic,coordination,geometric and synergistic effects.These enhancements dramatically improve the active site density,intrinsic activity and electrochemical durability of the catalyst.In summary,this work provides a solid foundation for the development of costeffective OER electrocatalysts for electrochemical energy devices.
基金The authors are grateful for financial support from the National Key Projects for Fundamental Research and Development of China(2021YFA1500803)the National Natural Science Foundation of China(51825205,52120105002,22102202,22088102,U22A20391)+1 种基金the DNL Cooperation Fund,CAS(DNL202016)the CAS Project for Young Scientists in Basic Research(YSBR-004).
文摘Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is now generating widespread interest in boosting the conversion effi-ciency of solar energy.In the past decade,computational technologies and theoretical simulations have led to a major leap in the development of high-throughput computational screening strategies for novel high-efficiency photocatalysts.In this viewpoint,we started with introducing the challenges of photocatalysis from the view of experimental practice,especially the inefficiency of the traditional“trial and error”method.Sub-sequently,a cross-sectional comparison between experimental and high-throughput computational screening for photocatalysis is presented and discussed in detail.On the basis of the current experimental progress in photocatalysis,we also exemplified the various challenges associated with high-throughput computational screening strategies.Finally,we offered a preferred high-throughput computational screening procedure for pho-tocatalysts from an experimental practice perspective(model construction and screening,standardized experiments,assessment and revision),with the aim of a better correlation of high-throughput simulations and experimental practices,motivating to search for better descriptors.
基金support from the National Natural Science Foundation of China(No.22005147)Dr.You acknowledges the financial support from the National Key Research and Development Program of China(2021YFA1600800)+1 种基金the Innovation and Talent Recruitment Base of New Energy Chemistry and Device(B21003)the Open Research Fund of Key Laboratory of Material Chemistry for Energy Conversion and Storage(HUST),Ministry of Education(2021JYBKF03).
文摘The electrocatalytic water splitting technology can generate highpurity hydrogen without emitting carbon dioxide,which is in favor of relieving environmental pollution and energy crisis and achieving carbon neutrality.Electrocatalysts can effectively reduce the reaction energy barrier and increase the reaction efficiency.Facet engineering is considered as a promising strategy in controlling the ratio of desired crystal planes on the surface.Owing to the anisotropy,crystal planes with different orientations usually feature facet-dependent physical and chemical properties,leading to differences in the adsorption energies of oxygen or hydrogen intermediates,and thus exhibit varied electrocatalytic activity toward hydrogen evolution reaction(HER)and oxygen evolution reaction(OER).In this review,a brief introduction of the basic concepts,fundamental understanding of the reaction mechanisms as well as key evaluating parameters for both HER and OER are provided.The formation mechanisms of the crystal facets are comprehensively overviewed aiming to give scientific theory guides to realize dominant crystal planes.Subsequently,three strategies of selective capping agent,selective etching agent,and coordination modulation to tune crystal planes are comprehensively summarized.Then,we present an overview of significant contributions of facet-engineered catalysts toward HER,OER,and overall water splitting.In particular,we highlight that density functional theory calculations play an indispensable role in unveiling the structure–activity correlation between the crystal plane and catalytic activity.Finally,the remaining challenges in facet-engineered catalysts for HER and OER are provided and future prospects for designing advanced facet-engineered electrocatalysts are discussed.
基金supported by National Key Research and Development Program (2021YFB2400300)Beijing Natural Science Foundation (JQ20004)+1 种基金the National Natural Science Foundation of China (22109011, U1801257)Scientific and Technological Key Project of Shanxi Province (20191102003)。
文摘Lithium metal anode(LMA) is a promising candidate for achieving next-generation high-energy-density batteries due to its ultrahigh theoretical capacity and most negative electrochemical potential. However, the practical application of lithium metal battery(LMB) is largely retarded by the instable interfaces, uncontrolled dendrites, and rapid capacity deterioration. Herein, we present a comprehensive overview towards the working principles and inherent challenges of LMAs. Firstly, we diligently summarize the intrinsic mechanism of Li stripping and plating process. The recent advances in atomic and mesoscale simulations which are crucial in guiding mechanism study and material design are also summarized. Furthermore, the advanced engineering strategies which have been proved effective in protecting LMAs are systematically reviewed, including electrolyte optimization, artificial interface, composite/alloy anodes and so on. Finally, we highlight the current limitations and promising research directions of LMAs. This review sheds new lights on deeply understanding the intrinsic mechanism of LMAs, and calls for more endeavors to realize practical Li metal batteries.
文摘Directly driven ablative Rayleigh Taylor （R-T） instability of modulated CH targets was studied using the face- on X-ray radiography on the Shen-Guang II device. We obtained temporal evolution images of the R-T instability perturbation. The RT instability growth factor has been obtained by using the methods of fast Fourier transform and seeking the difference of light intensity between the peak and the valley of the targets. Through comparison with the the theoretical simulation, we found that the experimental data had a good agreement with the theoretical simulation results before 1.8 ns. and was lower than the theoretical simulation results after that.
基金This work was supported by the NSFC/RGC Joint Research Scheme 2020/21(Project No:N_CityU104/20)National Natural Science Foundation of China(Grant No.U1804132)+1 种基金Zhongyuan Youth Talent support program of Henan province(Grant No.ZYQR201912152)Zhengzhou University Youth Talent Start-up Grant.
文摘In conventional ethylene carbonate(EC)/propylene carbonate(PC)electrolyte,sodium metal reacts spontaneously and deleteriously with solvent molecules.This significantly limits the practical feasibility of high-voltage sodium metal batteries based on Na metal chemistry.Herein,we present a sodium metal alloy strategy via introducing NaIn and Na_(2)In phases in a Na/In/C composite,aiming at boosting Na ion deposition stability in the common EC/PC electrolyte.Symmetric cells with Na/In/C electrodes achieve an impressive long-term cycling capability at 1 mA cm^(-2)(>870 h)and 5 mA cm^(-2)(>560 h),respectively,with a capacity of 1 mAh cm^(-2).In situ optical microscopy clearly unravels a stable Na ion dynamic deposition process on the Na/In/C composite electrode surface,attributing to a dendrite-free and smooth morphology.Furthermore,theoretical simulations reveal intrinsic mechanism for the reversible Na ion deposition behavior with the composite Na/In/C electrode.Upon pairing with a highvoltage NaVPOF cathode,Na/In/C anode illustrates a better suitability in SMB s.This work promises an alternative alloying strategy for enhancing Na metal interfacial stability in the common EC/PC electrolyte for their future applications.
基金provided by the National Natural Science Foundation of China(Nos.51204166 and51174195)the Jiangsu Province ordinary university graduate research innovation projects(No.CXZZ12_0954)
文摘The soft rock's heterogeneity and nonlinear mechanical behavior cause extremely difficult maintenance on the soft rock roadway. Aiming at the asymmetric deformation and destruction phenomenon appearing after excavating and supporting the 7101 air return way in Meihe mine, this paper comprehensively adopted a variety of methods to analyze the roadway surrounding rock deformation rule, obtaining the roadway surrounding rock stress and plastic zone distribution rule under no supporting condition and the roadway surrounding rock deformation features under original symmetric supporting condition.Furthermore, this paper revealed the catastrophe mechanism, and proposed the concept of ‘‘weak structure'' and the disaster countermeasure of ‘‘overall stabilizing the roadway and strengthening the support of weak structure''. The industrial test shows that the disaster control technology can realize the coordination deformation of the supporting structure and roadway surrounding rock, thus significantly controlling the deformation of roadway surrounding rock.
基金Supported by the National Key R&D Program of China(No.2016YFC1401008)the Key R&D Program of Shandong Province,China(No.2019GHY112055)+6 种基金the National Natural Science Foundation of China(Nos.U2006211,42090044,41606200,41776183,41906157)the Major Scientifi c and Technological Innovation Projects in Shandong Province(No.2019JZZY010102)the Strategic Priority Research Program of the Chinese Academy of Sciences(Nos.XDA19060101,XDB42000000)the Key Project of Center for Ocean Mega-Science,Chinese Academy of Sciences(No.COMS2019R02)the CAS(Chinese Academy of Sciences)100-Talent Program(No.Y9KY04101L)the Marine S&T Fund of Shandong Province for Pilot National Laboratory for Marine Science and Technology(Qingdao)(No.2018SDKJ0102-2)the Fundamental Research Funds for the Central Universities(Hohai University)(No.2018B41814)。
文摘To achieve better observation for sea surface,a new generation of wide-swath interferometric altimeter satellites is proposed.Before satellite launch,it is particularly important to study the data processing methods and carry out the detailed error analysis of ocean satellites,because it is directly related to the ultimate ability of satellites to capture ocean information.For this purpose,ocean eddies are considered a specific case of ocean signals,and it can cause significant changes in sea surface elevation.It is suitable for theoretical simulation of the sea surface and systematic simulation of the altimeter.We analyzed the impacts of random error and baseline error on the sea surface and ocean signals and proposed a combined strategy of low-pass filtering,empirical orthogonal function(EOF)decomposition,and linear fitting to remove the errors.Through this strategy,sea surface anomalies caused by errors were considerably improved,and the capability of satellite for capturing ocean information was enhanced.Notably,we found that the baseline error in sea surface height data was likely to cause inaccuracy in eddy boundary detection,as well as false eddy detection.These abnormalities could be prevented for"clean"sea surface height after the errors removal.
基金supported by National Natural Science Foundation of China(Grant No.52002094,22479037)Guangdong Basic and Applied Basic Research Foundation(Grant No.2019A1515110756)+2 种基金Shenzhen Science and Technology Program(Grant No.JCYJ20210324121411031,JSGG202108021253804014,RCBS20210706092218040)the Shenzhen Steady Support Plan(GXWD20221030205923001,GXWD20201230155427003-20200824103000001)State Key Laboratory of Precision Welding&Joining of Materials and Structures(Grant Nos.24-Z-17,24-T-08).
文摘The Li-O_(2) battery(LOB)has attracted growing interest,including for its great potential in next-generation energy storage systems due to its extremely high theoretical specific capacity.However,a series of challenges have seriously hindered LOB development,such as sluggish kinetics during the oxygen reduction and oxygen evolution reactions(ORR/OER)at the cathode,the formation of lithium dendrites,and undesirable corrosion at the lithium metal anode.Herein,we propose a strategy based on the ultra-low loading of atomic Ni catalysts to simultaneously boost the ORR/OER at the cathode while stabilizing the Li metal anode.The resultant LOB delivers a superior discharge capacity(>16,000 mAh g^(-1)),excellent long-term cycling stability(>200 cycles),and enhanced high rate capability(>300 cycles@500 mA g^(-1)).The working mechanisms of these atomic Ni catalysts are revealed through carefully designed in situ experiments and theoretical calculations.This work provides a novel research paradigm for designing high-performance LOBs that are useable in practical applications.
基金supported by the National Natural Science Foundation of China(No.12174199)the Wanjing Horizontal Research and Development Fund for Nature(No.HJ1060319960015).
文摘Based on optofluidics and whispering gallery mode(WGM)theory,here an optofluidic refractive index sensor with microtube-coupled suspended core fiber(SCF)is proposed.It solves the issues of general sensors with microcavity-coupled fiber taper such as too fragile,unstable performance due to open coupling,poor portability and repeatability,while overcoming the poor performance of low refractive index sensing in general full-package fiber sensors.The sensor only needs a very small amount of liquid sample(about 1.8 nL).The proposed sensor combines the excellent performance of full package,optofluidics and WGM resonator.The resonant characteristics and sensing performance of the sensor are analyzed and discussed by the theoretical simulation.The simulation results indicate that the sensor has a wide refractive index sensing range(1.330-1.700)and good performance.The resonance wavelength shift has a good linear relationship with the liquid refractive index variation.In the low refractive index region,the sensitivity is 222.5-247.5 nm/RIU,Q-factor is 1.03×10^(3) and the detection limit is 3.64×10^(-4) RIU.In the medium and high refractive index regions,the sensitivity is 564.4-846.2 nm/RIU,Q-factor is up to 8.62×10^(4),and the detection limit can be as low as 1.29×10^(-6) RIU.The sensor exhibits a high sensitivity,a high Q-factor and a very low detection limit.
